3-[(2-benzyl-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]benzonitrile

C21H20N4O — CID 53373509

IUPAC3-[(2-benzyl-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC3C(=O)N(Cc4ccccc4)N=C3C2)c1
InChIInChI=1S/C21H20N4O/c22-12-17-7-4-8-18(11-17)13-24-10-9-19-20(15-24)23-25(21(19)26)14-16-5-2-1-3-6-16/h1-8,11,19H,9-10,13-15H2
InChIKeyLLFLOFXYHDMIHF-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.78
Rot. Bonds4

About 3-[(2-benzyl-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]benzonitrile

3-[(2-benzyl-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]benzonitrile (PubChem CID 53373509) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-[(2-benzyl-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-benzyl-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]benzonitrile
PubChem CID53373509
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name3-[(2-benzyl-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC3C(=O)N(Cc4ccccc4)N=C3C2)c1
InChIInChI=1S/C21H20N4O/c22-12-17-7-4-8-18(11-17)13-24-10-9-19-20(15-24)23-25(21(19)26)14-16-5-2-1-3-6-16/h1-8,11,19H,9-10,13-15H2
InChIKeyLLFLOFXYHDMIHF-UHFFFAOYSA-N
XLogP2.78
TPSA59.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(2-benzyl-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]benzonitrile with MolForge

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Related Compounds

3-[[2-(2-morpholin-4-ylethyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile
CID 53372050
3-[[2-(3-methoxyphenyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile
CID 53371526
N-[3-[6-[(3-cyanophenyl)methyl]-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide
CID 53371920
2-[(2-chloro-4-fluorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 53371917
2-(4-chlorophenyl)-6-[(3-chlorophenyl)methyl]-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 53373507
3-[[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl]benzonitrile
CID 154755513
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
3-[[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 56715073
3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774
3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129367782
2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-3aH-indazol-3-one
CID 63276255
3-[[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]benzonitrile;dihydrochloride
CID 171689891

Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzyl-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]benzonitrile?
The IUPAC name of 3-[(2-benzyl-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]benzonitrile (CID 53373509) is 3-[(2-benzyl-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-benzyl-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(2-benzyl-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]benzonitrile is N#Cc1cccc(CN2CCC3C(=O)N(Cc4ccccc4)N=C3C2)c1.
What is the InChIKey of 3-[(2-benzyl-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]benzonitrile?
The InChIKey is LLFLOFXYHDMIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c22-12-17-7-4-8-18(11-17)13-24-10-9-19-20(15-24)23-25(21(19)26)14-16-5-2-1-3-6-16/h1-8,11,19H,9-10,13-15H2.
What are the key properties of 3-[(2-benzyl-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]benzonitrile?
3-[(2-benzyl-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]benzonitrile has a molecular weight of 344.42 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzyl-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]benzonitrile is sourced from PubChem (CID 53373509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).