4-[2-(2-chlorophenyl)-4-oxo-5-propan-2-yl-6,7-dihydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile

C22H19ClN4O — CID 69157995

IUPAC4-[2-(2-chlorophenyl)-4-oxo-5-propan-2-yl-6,7-dihydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile
SMILESCC(C)N1CCc2nn(-c3ccccc3Cl)c(-c3ccc(C#N)cc3)c2C1=O
InChIInChI=1S/C22H19ClN4O/c1-14(2)26-12-11-18-20(22(26)28)21(16-9-7-15(13-24)8-10-16)27(25-18)19-6-4-3-5-17(19)23/h3-10,14H,11-12H2,1-2H3
InChIKeyXYQVDYKGEPLSRR-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.47
Rot. Bonds3

About 4-[2-(2-chlorophenyl)-4-oxo-5-propan-2-yl-6,7-dihydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile

4-[2-(2-chlorophenyl)-4-oxo-5-propan-2-yl-6,7-dihydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile (PubChem CID 69157995) has the molecular formula C22H19ClN4O and a molecular weight of 390.87 g/mol. Its IUPAC name is 4-[2-(2-chlorophenyl)-4-oxo-5-propan-2-yl-6,7-dihydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-chlorophenyl)-4-oxo-5-propan-2-yl-6,7-dihydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile
PubChem CID69157995
Molecular FormulaC22H19ClN4O
Molecular Weight390.87 g/mol
Exact Mass390.12
IUPAC Name4-[2-(2-chlorophenyl)-4-oxo-5-propan-2-yl-6,7-dihydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile
SMILESCC(C)N1CCc2nn(-c3ccccc3Cl)c(-c3ccc(C#N)cc3)c2C1=O
InChIInChI=1S/C22H19ClN4O/c1-14(2)26-12-11-18-20(22(26)28)21(16-9-7-15(13-24)8-10-16)27(25-18)19-6-4-3-5-17(19)23/h3-10,14H,11-12H2,1-2H3
InChIKeyXYQVDYKGEPLSRR-UHFFFAOYSA-N
XLogP4.47
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-5-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 11440962
4-chloro-1,5-bis(2-chlorophenyl)pyrazole-3-carbonitrile
CID 139674026
3-(3,4-dichlorophenyl)-2-(2-fluorophenyl)-6,7-dihydro-5H-indazol-4-one
CID 57400251
2,3-bis(2-chlorophenyl)-5-cyclohexyl-6H-pyrrolo[3,4-c]pyrazol-4-one
CID 11453058
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-piperidin-1-ylpyrazole-3-carboxamide
CID 46225009
4-[2-bromo-5-(3-chloro-2-fluorophenyl)-6-oxo-3-propan-2-yl-2H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
CID 90348559
2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]amino]-1-pyrrolidin-1-ylpropan-1-one
CID 11375067
3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile
CID 107808280
3,5-bis(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazole
CID 17025628
5-chloro-1-(2-chlorophenyl)-3-propan-2-ylpyrazole-4-carboxylic acid
CID 43381542
5-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)pyrazole-3-carbonitrile
CID 82220217
1-(2-chlorophenyl)-5-(4-ethoxyphenyl)pyrazole-3-carbonitrile
CID 82220179

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chlorophenyl)-4-oxo-5-propan-2-yl-6,7-dihydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The IUPAC name of 4-[2-(2-chlorophenyl)-4-oxo-5-propan-2-yl-6,7-dihydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile (CID 69157995) is 4-[2-(2-chlorophenyl)-4-oxo-5-propan-2-yl-6,7-dihydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 4-[2-(2-chlorophenyl)-4-oxo-5-propan-2-yl-6,7-dihydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The canonical SMILES for 4-[2-(2-chlorophenyl)-4-oxo-5-propan-2-yl-6,7-dihydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile is CC(C)N1CCc2nn(-c3ccccc3Cl)c(-c3ccc(C#N)cc3)c2C1=O.
What is the InChIKey of 4-[2-(2-chlorophenyl)-4-oxo-5-propan-2-yl-6,7-dihydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The InChIKey is XYQVDYKGEPLSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O/c1-14(2)26-12-11-18-20(22(26)28)21(16-9-7-15(13-24)8-10-16)27(25-18)19-6-4-3-5-17(19)23/h3-10,14H,11-12H2,1-2H3.
What are the key properties of 4-[2-(2-chlorophenyl)-4-oxo-5-propan-2-yl-6,7-dihydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
4-[2-(2-chlorophenyl)-4-oxo-5-propan-2-yl-6,7-dihydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile has a molecular weight of 390.87 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chlorophenyl)-4-oxo-5-propan-2-yl-6,7-dihydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 69157995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).