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

C24H25ClN4O4 — CID 118978145

IUPAC2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid
SMILESCOc1cn(C(C(=O)O)C(c2ccn(C)n2)C(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C24H25ClN4O4/c1-24(2,3)21(18-8-9-28(4)27-18)22(23(31)32)29-13-19(33-5)17(11-20(29)30)16-10-15(25)7-6-14(16)12-26/h6-11,13,21-22H,1-5H3,(H,31,32)
InChIKeyAFRZQYZKFMFOQX-UHFFFAOYSA-N
MW468.94 g/mol
LogP4.24
Rot. Bonds6

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

2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid (PubChem CID 118978145) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid.

Molecular Properties

Compound Name2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid
PubChem CID118978145
Molecular FormulaC24H25ClN4O4
Molecular Weight468.94 g/mol
Exact Mass468.16
IUPAC Name2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid
SMILESCOc1cn(C(C(=O)O)C(c2ccn(C)n2)C(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C24H25ClN4O4/c1-24(2,3)21(18-8-9-28(4)27-18)22(23(31)32)29-13-19(33-5)17(11-20(29)30)16-10-15(25)7-6-14(16)12-26/h6-11,13,21-22H,1-5H3,(H,31,32)
InChIKeyAFRZQYZKFMFOQX-UHFFFAOYSA-N
XLogP4.24
TPSA110.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-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-cyanophenyl)-5-methoxy-2-oxopyridin-1(2H)-yl]-3-(pyridin-2-yl)propanoic acid
CID 118054828
2-[4-(5-Chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
CID 118978132
Tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
CID 118978144
2-[4-(5-Chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid
CID 118978146
Tert-butyl 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
CID 118978473
2-[4-(2-Cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid
CID 118978475
2-[4-(2-Cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid
CID 118978478
2-[4-(2-Cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid;hydrochloride
CID 118978537

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid?
The IUPAC name of 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid (CID 118978145) is 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid.
What is the SMILES notation for 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid?
The canonical SMILES for 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid is COc1cn(C(C(=O)O)C(c2ccn(C)n2)C(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C#N.
What is the InChIKey of 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid?
The InChIKey is AFRZQYZKFMFOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c1-24(2,3)21(18-8-9-28(4)27-18)22(23(31)32)29-13-19(33-5)17(11-20(29)30)16-10-15(25)7-6-14(16)12-26/h6-11,13,21-22H,1-5H3,(H,31,32).
What are the key properties of 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid?
2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid has a molecular weight of 468.94 g/mol, XLogP of 4.24, 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]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid is sourced from PubChem (CID 118978145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).