2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid

C20H17ClN4O3 — CID 118981625

IUPAC2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
SMILESCc1cn(C(Cc2ccn(C)n2)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C20H17ClN4O3/c1-12-11-25(18(20(27)28)8-15-5-6-24(2)23-15)19(26)9-16(12)17-7-14(21)4-3-13(17)10-22/h3-7,9,11,18H,8H2,1-2H3,(H,27,28)
InChIKeyGBDLCVQZSHLRLP-UHFFFAOYSA-N
MW396.83 g/mol
LogP2.95
Rot. Bonds5

About 2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid

2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid (PubChem CID 118981625) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
PubChem CID118981625
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Name2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
SMILESCc1cn(C(Cc2ccn(C)n2)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C20H17ClN4O3/c1-12-11-25(18(20(27)28)8-15-5-6-24(2)23-15)19(26)9-16(12)17-7-14(21)4-3-13(17)10-22/h3-7,9,11,18H,8H2,1-2H3,(H,27,28)
InChIKeyGBDLCVQZSHLRLP-UHFFFAOYSA-N
XLogP2.95
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid?
The IUPAC name of 2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid (CID 118981625) is 2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid.
What is the SMILES notation for 2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid?
The canonical SMILES for 2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid is Cc1cn(C(Cc2ccn(C)n2)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1C#N.
What is the InChIKey of 2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid?
The InChIKey is GBDLCVQZSHLRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-12-11-25(18(20(27)28)8-15-5-6-24(2)23-15)19(26)9-16(12)17-7-14(21)4-3-13(17)10-22/h3-7,9,11,18H,8H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid?
2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid has a molecular weight of 396.83 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid is sourced from PubChem (CID 118981625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).