1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid

C13H12N2O4 — CID 82361682

IUPAC1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid
SMILESCOC(=O)c1ccc(-n2nc(C(=O)O)cc2C)cc1
InChIInChI=1S/C13H12N2O4/c1-8-7-11(12(16)17)14-15(8)10-5-3-9(4-6-10)13(18)19-2/h3-7H,1-2H3,(H,16,17)
InChIKeyZNIWTUZBOCBOHA-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.67
Rot. Bonds3

About 1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid

1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid (PubChem CID 82361682) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid
PubChem CID82361682
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid
SMILESCOC(=O)c1ccc(-n2nc(C(=O)O)cc2C)cc1
InChIInChI=1S/C13H12N2O4/c1-8-7-11(12(16)17)14-15(8)10-5-3-9(4-6-10)13(18)19-2/h3-7H,1-2H3,(H,16,17)
InChIKeyZNIWTUZBOCBOHA-UHFFFAOYSA-N
XLogP1.67
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-1-(4-propoxycarbonylphenyl)pyrazole-3-carboxylic acid
CID 82361649
1-(4-methoxycarbonylphenyl)-5-propylpyrazole-3-carboxylic acid
CID 82361807
5-methyl-1-phenylpyrazole-3-carboxylic acid
CID 698388
1-(3-amino-4-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82513717
methyl 4-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzoate
CID 162378295
5-methyl-1-(3-methylphenyl)pyrazole-3-carboxylic acid
CID 22831928
methyl 1-(4-chloro-3-fluorophenyl)-5-methylpyrazole-3-carboxylate
CID 79150154
1-(4-bromo-3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 107613689
benzamido 5-methyl-1-phenylpyrazole-3-carboxylate
CID 5019720
1-(4-bromo-3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 107575693
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
CID 82361886

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid (CID 82361682) is 1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid is COC(=O)c1ccc(-n2nc(C(=O)O)cc2C)cc1.
What is the InChIKey of 1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid?
The InChIKey is ZNIWTUZBOCBOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-8-7-11(12(16)17)14-15(8)10-5-3-9(4-6-10)13(18)19-2/h3-7H,1-2H3,(H,16,17).
What are the key properties of 1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid?
1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 82361682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).