Withasomnine
PubChem CID: 442877
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| Compound Synonyms | Withasomnine, 3-Phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole, 10183-74-1, 4H-Pyrrolo[1,2-b]pyrazole, 5,6-dihydro-3-phenyl-, DTXSID00331987, C10625, 3-phenyl-5,6-dihydro-4H-pyrrolo(1,2-b)pyrazole, AC1L9DKB, 4H-Pyrrolo(1,2-b)pyrazole, 5,6-dihydro-3-phenyl-, CTK8G4410, CHEBI:10042, DTXCID30283081, 3-Phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole #, Q27108562, Z3484478029 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCC32)CC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | cccccc6))ccnnc5CCC5 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Azoles |
| Scaffold Graph Node Level | C1CCC(C2CNN3CCCC23)CC1 |
| Classyfire Subclass | Pyrazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 198.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H12N2 |
| Scaffold Graph Node Bond Level | c1ccc(-c2cnn3c2CCC3)cc1 |
| Inchi Key | FOJCJLSJZFQCID-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | withasomnine |
| Esol Class | Soluble |
| Functional Groups | cnn(c)C |
| Compound Name | Withasomnine |
| Exact Mass | 184.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.1 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 184.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H12N2/c1-2-5-10(6-3-1)11-9-13-14-8-4-7-12(11)14/h1-3,5-6,9H,4,7-8H2 |
| Smiles | C1CC2=C(C=NN2C1)C3=CC=CC=C3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Elytraria Acaulis (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042114; ISBN:9788185042138