3-Methyl-1,7-diphenyl-1,6-dihydropyrazolo[3,4-b][1,4]diazepine-5-carboxylic acid
Basic information
- CAS
152034-53-2- Standard SMILES
Cc1nn(-c2ccccc2)c2c1N=C(C(=O)O)CC(c1ccccc1)=N2- InChIKey
WIPBGLBPKDWPCY-UHFFFAOYSA-N- Molecular formula
- C20H16N4O2
- Average molar mass
- 344.4 g/mol
- Monoisotopic mass
- 344.12732577
Names & identifiers
- Preferred name
- 3-Methyl-1,7-diphenyl-1,6-dihydropyrazolo[3,4-b][1,4]diazepine-5-carboxylic acid
- IUPAC
- 3-methyl-1,7-diphenyl-6H-pyrazolo[4,5-b][1,4]diazepine-5-carboxylic acid
Names & synonyms
NSC6624433-Methyl-1,7-diphenyl-1,6-dihydropyrazolo[3,4-b][1,4]diazepine-5-carboxylic acidCHEMBL1985506DTXSID2011340263-methyl-1,7-diphenyl-6H-pyrazolo[3,4-b][1,4]diazepine-5-carboxylic acidNSC-662443152034-53-2NCI60_0216281,6-Dihydro-3-methyl-1,7-diphenylpyrazolo[3,4-b][1,4]diazepine-5-carboxylic acid
Database identifiers
- CAS
152034-53-2- PubChem CID
- 378935
- DTXSID
DTXSID201134026- ChEMBL
CHEMBL1985506
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 591
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Compound notes
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