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

C25H28N4O4 — CID 118978475

IUPAC2-[4-(2-cyano-5-methylphenyl)-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(C)ccc1C#N
InChIInChI=1S/C25H28N4O4/c1-15-7-8-16(13-26)17(11-15)18-12-21(30)29(14-20(18)33-6)23(24(31)32)22(25(2,3)4)19-9-10-28(5)27-19/h7-12,14,22-23H,1-6H3,(H,31,32)
InChIKeyCTTDGSGDRXXHAR-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.89
Rot. Bonds6

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

2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid (PubChem CID 118978475) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid.

Molecular Properties

Compound Name2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid
PubChem CID118978475
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name2-[4-(2-cyano-5-methylphenyl)-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(C)ccc1C#N
InChIInChI=1S/C25H28N4O4/c1-15-7-8-16(13-26)17(11-15)18-12-21(30)29(14-20(18)33-6)23(24(31)32)22(25(2,3)4)19-9-10-28(5)27-19/h7-12,14,22-23H,1-6H3,(H,31,32)
InChIKeyCTTDGSGDRXXHAR-UHFFFAOYSA-N
XLogP3.89
TPSA110.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid with MolForge

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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
Tert-butyl 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
CID 137447743
2-[4-(5-Fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
CID 137447770
2-[1-[4-(3-Fluoro-4-propanoylphenyl)-1-(1-methylpyrazol-3-yl)-3-oxobutan-2-yl]-5-methoxy-2-oxo-4-pyridinyl]-4-methylbenzonitrile
CID 147173187
4-[3-[4-(2-Cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide
CID 148772614
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]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid
CID 118978145
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]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid
CID 118978478

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid?
The IUPAC name of 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid (CID 118978475) is 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid.
What is the SMILES notation for 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid?
The canonical SMILES for 2-[4-(2-cyano-5-methylphenyl)-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(C)ccc1C#N.
What is the InChIKey of 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid?
The InChIKey is CTTDGSGDRXXHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-15-7-8-16(13-26)17(11-15)18-12-21(30)29(14-20(18)33-6)23(24(31)32)22(25(2,3)4)19-9-10-28(5)27-19/h7-12,14,22-23H,1-6H3,(H,31,32).
What are the key properties of 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid?
2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid has a molecular weight of 448.52 g/mol, XLogP of 3.89, 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]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid is sourced from PubChem (CID 118978475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).