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

C20H17ClN4O4 — CID 118978132

IUPAC2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
SMILESCOc1cn(C(Cc2ccn(C)n2)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C20H17ClN4O4/c1-24-6-5-14(23-24)8-17(20(27)28)25-11-18(29-2)16(9-19(25)26)15-7-13(21)4-3-12(15)10-22/h3-7,9,11,17H,8H2,1-2H3,(H,27,28)
InChIKeyBFDFQKNVGGZMTP-UHFFFAOYSA-N
MW412.83 g/mol
LogP2.65
Rot. Bonds6

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

2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid (PubChem CID 118978132) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
PubChem CID118978132
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Name2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
SMILESCOc1cn(C(Cc2ccn(C)n2)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C20H17ClN4O4/c1-24-6-5-14(23-24)8-17(20(27)28)25-11-18(29-2)16(9-19(25)26)15-7-13(21)4-3-12(15)10-22/h3-7,9,11,17H,8H2,1-2H3,(H,27,28)
InChIKeyBFDFQKNVGGZMTP-UHFFFAOYSA-N
XLogP2.65
TPSA110.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-[4-(5-Chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide
CID 118978489
2-[4-(5-Chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxopyridin-1-yl]-3-pyridin-2-ylpropanoic acid
CID 121245912
Tert-butyl 2-[4-(2-cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
CID 121245916
2-[4-(2-Cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
CID 121245979
2-[4-(5-Chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxopyridin-1-yl]-3-pyridin-2-ylpropanoic acid;2,2,2-trifluoroacetic acid
CID 131986157
2-[4-[5-Chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxopyridin-1-yl]-4-methoxybutanoic acid
CID 135205491
2-[4-[5-Chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxopyridin-1-yl]-4-methoxybutanoic acid
CID 135205695
2-[4-(5-Fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
CID 137447770
4-[3-[4-(5-Chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide
CID 158696050
2-[4-[5-Chloro-2-[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid
CID 175522245
tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxopyridin-1(2H)-yl]-3-(pyridin-2-yl)propanoate
CID 118054791
2-[4-(5-Chloro-2-cyanophenyl)-5-methoxy-2-oxopyridin-1(2H)-yl]-3-(pyridin-2-yl)propanoic acid
CID 118054828

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid?
The IUPAC name of 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid (CID 118978132) is 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid.
What is the SMILES notation for 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid?
The canonical SMILES for 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid is COc1cn(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-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid?
The InChIKey is BFDFQKNVGGZMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4/c1-24-6-5-14(23-24)8-17(20(27)28)25-11-18(29-2)16(9-19(25)26)15-7-13(21)4-3-12(15)10-22/h3-7,9,11,17H,8H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid?
2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid has a molecular weight of 412.83 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid is sourced from PubChem (CID 118978132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).