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

C24H25ClN4O4 — CID 118978146

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

2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid (PubChem CID 118978146) 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]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid.

Molecular Properties

• Compound Name: 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid
• PubChem CID: 118978146
• Molecular Formula: C24H25ClN4O4
• Molecular Weight: 468.94 g/mol
• Exact Mass: 468.16
• IUPAC Name: 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid
• SMILES: COc1cn(C(Cc2ccn(C)n2)(C(=O)O)C(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C#N
• InChI: InChI=1S/C24H25ClN4O4/c1-23(2,3)24(22(31)32,12-17-8-9-28(4)27-17)29-14-20(33-5)19(11-21(29)30)18-10-16(25)7-6-15(18)13-26/h6-11,14H,12H2,1-5H3,(H,31,32)
• InChIKey: NMJVLANWYYLZSF-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 110.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.94
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid?

The IUPAC name of 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) is 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid.

What is the SMILES notation for 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid?

The canonical SMILES for 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid is COc1cn(C(Cc2ccn(C)n2)(C(=O)O)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]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid?

The InChIKey is NMJVLANWYYLZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c1-23(2,3)24(22(31)32,12-17-8-9-28(4)27-17)29-14-20(33-5)19(11-21(29)30)18-10-16(25)7-6-15(18)13-26/h6-11,14H,12H2,1-5H3,(H,31,32).

What are the key properties of 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid?

2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid has a molecular weight of 468.94 g/mol, XLogP of 3.85, 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]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid is sourced from PubChem (CID 118978146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).