3-(1-benzyl-3-oxo-2-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl)benzonitrile

C27H22N4O2 — CID 134810348

IUPAC3-(1-benzyl-3-oxo-2-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCc3c(n(Cc4ccccc4)n(-c4ccccc4)c3=O)C2)c1
InChIInChI=1S/C27H22N4O2/c28-17-21-10-7-11-22(16-21)26(32)29-15-14-24-25(19-29)30(18-20-8-3-1-4-9-20)31(27(24)33)23-12-5-2-6-13-23/h1-13,16H,14-15,18-19H2
InChIKeyVQJUPPFEJKHWTL-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.76
Rot. Bonds4

About 3-(1-benzyl-3-oxo-2-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl)benzonitrile

3-(1-benzyl-3-oxo-2-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl)benzonitrile (PubChem CID 134810348) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-(1-benzyl-3-oxo-2-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(1-benzyl-3-oxo-2-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl)benzonitrile
PubChem CID134810348
Molecular FormulaC27H22N4O2
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC Name3-(1-benzyl-3-oxo-2-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCc3c(n(Cc4ccccc4)n(-c4ccccc4)c3=O)C2)c1
InChIInChI=1S/C27H22N4O2/c28-17-21-10-7-11-22(16-21)26(32)29-15-14-24-25(19-29)30(18-20-8-3-1-4-9-20)31(27(24)33)23-12-5-2-6-13-23/h1-13,16H,14-15,18-19H2
InChIKeyVQJUPPFEJKHWTL-UHFFFAOYSA-N
XLogP3.76
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(1-benzyl-3-oxo-2-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl)benzonitrile with MolForge

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Related Compounds

1-benzyl-6-(3-hydroxybenzoyl)-2-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one
CID 134810113
6-(3-hydroxybenzoyl)-2-phenyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one
CID 134810235
3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
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3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)benzonitrile
CID 72719384
3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)benzonitrile
CID 53145213
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832
3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile
CID 9223407
3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63308703
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzonitrile
CID 61151051
3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
CID 110726073

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-3-oxo-2-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl)benzonitrile?
The IUPAC name of 3-(1-benzyl-3-oxo-2-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl)benzonitrile (CID 134810348) is 3-(1-benzyl-3-oxo-2-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl)benzonitrile.
What is the SMILES notation for 3-(1-benzyl-3-oxo-2-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl)benzonitrile?
The canonical SMILES for 3-(1-benzyl-3-oxo-2-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl)benzonitrile is N#Cc1cccc(C(=O)N2CCc3c(n(Cc4ccccc4)n(-c4ccccc4)c3=O)C2)c1.
What is the InChIKey of 3-(1-benzyl-3-oxo-2-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl)benzonitrile?
The InChIKey is VQJUPPFEJKHWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2/c28-17-21-10-7-11-22(16-21)26(32)29-15-14-24-25(19-29)30(18-20-8-3-1-4-9-20)31(27(24)33)23-12-5-2-6-13-23/h1-13,16H,14-15,18-19H2.
What are the key properties of 3-(1-benzyl-3-oxo-2-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl)benzonitrile?
3-(1-benzyl-3-oxo-2-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl)benzonitrile has a molecular weight of 434.50 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-3-oxo-2-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl)benzonitrile is sourced from PubChem (CID 134810348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).