2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid;hydrochloride

C21H21ClN4O4 — CID 118978537

IUPAC2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid;hydrochloride
SMILESCOc1cn(C(Cc2ccn(C)n2)C(=O)O)c(=O)cc1-c1cc(C)ccc1C#N.Cl
InChIInChI=1S/C21H20N4O4.ClH/c1-13-4-5-14(11-22)16(8-13)17-10-20(26)25(12-19(17)29-3)18(21(27)28)9-15-6-7-24(2)23-15;/h4-8,10,12,18H,9H2,1-3H3,(H,27,28);1H
InChIKeySIBWDCHEVBFXMZ-UHFFFAOYSA-N
MW428.88 g/mol
LogP2.73
Rot. Bonds6

About 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid;hydrochloride

2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid;hydrochloride (PubChem CID 118978537) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid;hydrochloride
PubChem CID118978537
Molecular FormulaC21H21ClN4O4
Molecular Weight428.88 g/mol
Exact Mass428.13
IUPAC Name2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid;hydrochloride
SMILESCOc1cn(C(Cc2ccn(C)n2)C(=O)O)c(=O)cc1-c1cc(C)ccc1C#N.Cl
InChIInChI=1S/C21H20N4O4.ClH/c1-13-4-5-14(11-22)16(8-13)17-10-20(26)25(12-19(17)29-3)18(21(27)28)9-15-6-7-24(2)23-15;/h4-8,10,12,18H,9H2,1-3H3,(H,27,28);1H
InChIKeySIBWDCHEVBFXMZ-UHFFFAOYSA-N
XLogP2.73
TPSA110.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid;hydrochloride?
The IUPAC name of 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid;hydrochloride (CID 118978537) is 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid;hydrochloride.
What is the SMILES notation for 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid;hydrochloride?
The canonical SMILES for 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid;hydrochloride is COc1cn(C(Cc2ccn(C)n2)C(=O)O)c(=O)cc1-c1cc(C)ccc1C#N.Cl.
What is the InChIKey of 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid;hydrochloride?
The InChIKey is SIBWDCHEVBFXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4.ClH/c1-13-4-5-14(11-22)16(8-13)17-10-20(26)25(12-19(17)29-3)18(21(27)28)9-15-6-7-24(2)23-15;/h4-8,10,12,18H,9H2,1-3H3,(H,27,28);1H.
What are the key properties of 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid;hydrochloride?
2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid;hydrochloride has a molecular weight of 428.88 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 118978537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).