3-(4-chloroanilino)-1-(2-methyl-4-oxocyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile

C20H20ClN5O2 — CID 144713174

IUPAC3-(4-chloroanilino)-1-(2-methyl-4-oxocyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile
SMILESC#N.CC1CC(=O)CCC1n1nc(Nc2ccc(Cl)cc2)c2c(=O)[nH]ccc21
InChIInChI=1S/C19H19ClN4O2.CHN/c1-11-10-14(25)6-7-15(11)24-16-8-9-21-19(26)17(16)18(23-24)22-13-4-2-12(20)3-5-13;1-2/h2-5,8-9,11,15H,6-7,10H2,1H3,(H,21,26)(H,22,23);1H
InChIKeyPAPGIOFJSQPOJV-UHFFFAOYSA-N
MW397.87 g/mol
LogP4.19
Rot. Bonds3

About 3-(4-chloroanilino)-1-(2-methyl-4-oxocyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile

3-(4-chloroanilino)-1-(2-methyl-4-oxocyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile (PubChem CID 144713174) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 3-(4-chloroanilino)-1-(2-methyl-4-oxocyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile.

Molecular Properties

Compound Name3-(4-chloroanilino)-1-(2-methyl-4-oxocyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile
PubChem CID144713174
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name3-(4-chloroanilino)-1-(2-methyl-4-oxocyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile
SMILESC#N.CC1CC(=O)CCC1n1nc(Nc2ccc(Cl)cc2)c2c(=O)[nH]ccc21
InChIInChI=1S/C19H19ClN4O2.CHN/c1-11-10-14(25)6-7-15(11)24-16-8-9-21-19(26)17(16)18(23-24)22-13-4-2-12(20)3-5-13;1-2/h2-5,8-9,11,15H,6-7,10H2,1H3,(H,21,26)(H,22,23);1H
InChIKeyPAPGIOFJSQPOJV-UHFFFAOYSA-N
XLogP4.19
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-1-(2-methyl-4-oxocyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile?
The IUPAC name of 3-(4-chloroanilino)-1-(2-methyl-4-oxocyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile (CID 144713174) is 3-(4-chloroanilino)-1-(2-methyl-4-oxocyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile.
What is the SMILES notation for 3-(4-chloroanilino)-1-(2-methyl-4-oxocyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile?
The canonical SMILES for 3-(4-chloroanilino)-1-(2-methyl-4-oxocyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile is C#N.CC1CC(=O)CCC1n1nc(Nc2ccc(Cl)cc2)c2c(=O)[nH]ccc21.
What is the InChIKey of 3-(4-chloroanilino)-1-(2-methyl-4-oxocyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile?
The InChIKey is PAPGIOFJSQPOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2.CHN/c1-11-10-14(25)6-7-15(11)24-16-8-9-21-19(26)17(16)18(23-24)22-13-4-2-12(20)3-5-13;1-2/h2-5,8-9,11,15H,6-7,10H2,1H3,(H,21,26)(H,22,23);1H.
What are the key properties of 3-(4-chloroanilino)-1-(2-methyl-4-oxocyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile?
3-(4-chloroanilino)-1-(2-methyl-4-oxocyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile has a molecular weight of 397.87 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-1-(2-methyl-4-oxocyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile is sourced from PubChem (CID 144713174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).