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

C20H20ClN3O4 — CID 131986017

IUPAC2-[4-(5-chloro-2-methylphenyl)-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
InChIInChI=1S/C20H20ClN3O4/c1-12-4-5-13(21)8-15(12)16-10-19(25)24(11-18(16)28-3)17(20(26)27)9-14-6-7-23(2)22-14/h4-8,10-11,17H,9H2,1-3H3,(H,26,27)
InChIKeySZRZZWJKHRDTOR-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.09
Rot. Bonds6

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

2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid (PubChem CID 131986017) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
PubChem CID131986017
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name2-[4-(5-chloro-2-methylphenyl)-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
InChIInChI=1S/C20H20ClN3O4/c1-12-4-5-13(21)8-15(12)16-10-19(25)24(11-18(16)28-3)17(20(26)27)9-14-6-7-23(2)22-14/h4-8,10-11,17H,9H2,1-3H3,(H,26,27)
InChIKeySZRZZWJKHRDTOR-UHFFFAOYSA-N
XLogP3.09
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.09
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-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid?
The IUPAC name of 2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid (CID 131986017) is 2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid.
What is the SMILES notation for 2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid?
The canonical SMILES for 2-[4-(5-chloro-2-methylphenyl)-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.
What is the InChIKey of 2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid?
The InChIKey is SZRZZWJKHRDTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-12-4-5-13(21)8-15(12)16-10-19(25)24(11-18(16)28-3)17(20(26)27)9-14-6-7-23(2)22-14/h4-8,10-11,17H,9H2,1-3H3,(H,26,27).
What are the key properties of 2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid?
2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid has a molecular weight of 401.85 g/mol, XLogP of 3.09, 6 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-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid is sourced from PubChem (CID 131986017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).