16,17-Pyrazoleestrone
Basic information
- CAS
3460-91-1- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1cn[nH]c12- InChIKey
LYPKZGCWSASPDL-VXNCWWDNSA-N- Molecular formula
- C19H22N2O
- Average molar mass
- 294.4 g/mol
- Monoisotopic mass
- 294.17321333
Names & identifiers
- Preferred name
- 16,17-Pyrazoleestrone
- IUPAC
- (1R,2S,9S,12S)-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-16-ol
- English name
- 16,17-pyrazoleestrone
- Molecular formula
- C19H22N2O
- Molecular weight
- 294.39078
Names & synonyms
16,17-Pyrazoleestrone3460-91-11'H-Estra-1,3,5(10)-trieno(17,16-c)pyrazol-3-olRefChem:78940CHEMBL2205681DTXSID70956106BDBM50400841(4bS,6aS,10aS,10bR)-6a-Methyl-4b,5,6,6a,8,10,10a,10b,11,12-decahydronaphtho[2',1':4,5]indeno[1,2-c]pyrazol-2-ol6a-Methyl-4b,5,6,6a,8,10,10a,10b,11,12-decahydronaphtho[2',1':4,5]indeno[1,2-c]pyrazol-2-ol
Database identifiers
- CAS
3460-91-1- PubChem CID
- 188971
- DTXSID
DTXSID70956106- ChEMBL
CHEMBL2205681
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 48.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 455
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Compound notes
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