4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-methylbenzoic acid

C20H19N5O3 — CID 136639083

IUPAC4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-methylbenzoic acid
SMILESCc1cc(Nc2nn(C(CC#N)C3CC3)c3cc[nH]c(=O)c23)ccc1C(=O)O
InChIInChI=1S/C20H19N5O3/c1-11-10-13(4-5-14(11)20(27)28)23-18-17-16(7-9-22-19(17)26)25(24-18)15(6-8-21)12-2-3-12/h4-5,7,9-10,12,15H,2-3,6H2,1H3,(H,22,26)(H,23,24)(H,27,28)
InChIKeyJNSWJLVNTRFVJX-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.34
Rot. Bonds6

About 4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-methylbenzoic acid

4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-methylbenzoic acid (PubChem CID 136639083) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-methylbenzoic acid
PubChem CID136639083
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-methylbenzoic acid
SMILESCc1cc(Nc2nn(C(CC#N)C3CC3)c3cc[nH]c(=O)c23)ccc1C(=O)O
InChIInChI=1S/C20H19N5O3/c1-11-10-13(4-5-14(11)20(27)28)23-18-17-16(7-9-22-19(17)26)25(24-18)15(6-8-21)12-2-3-12/h4-5,7,9-10,12,15H,2-3,6H2,1H3,(H,22,26)(H,23,24)(H,27,28)
InChIKeyJNSWJLVNTRFVJX-UHFFFAOYSA-N
XLogP3.34
TPSA123.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-methylbenzoic acid with MolForge

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Related Compounds

(3S)-3-[3-[4-(azepane-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile
CID 136929957
(3S)-3-cyclopropyl-3-[3-[3-methyl-4-(piperidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137310289
(3S)-3-cyclopropyl-3-[3-[4-(3-fluoroazetidine-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 136929945
(3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281711
3-cyclopropyl-3-[3-[3-methyl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281878
(3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281721
3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281752
(3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281751
3-[3-[4-[cyclopentyl(triazol-2-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile
CID 136639257
(3S)-3-cyclopropyl-3-[3-[[(2R)-2-hydroxy-2-methyl-1,3-dihydroinden-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281798
(3S)-3-cyclopropyl-3-[3-[[(2S,3R)-2,3-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281786
3-[3-[(2-tert-butyl-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile
CID 137169429

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-methylbenzoic acid?
The IUPAC name of 4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-methylbenzoic acid (CID 136639083) is 4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-methylbenzoic acid is Cc1cc(Nc2nn(C(CC#N)C3CC3)c3cc[nH]c(=O)c23)ccc1C(=O)O.
What is the InChIKey of 4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-methylbenzoic acid?
The InChIKey is JNSWJLVNTRFVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-11-10-13(4-5-14(11)20(27)28)23-18-17-16(7-9-22-19(17)26)25(24-18)15(6-8-21)12-2-3-12/h4-5,7,9-10,12,15H,2-3,6H2,1H3,(H,22,26)(H,23,24)(H,27,28).
What are the key properties of 4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-methylbenzoic acid?
4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-methylbenzoic acid has a molecular weight of 377.40 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 136639083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).