1-(3-chlorophenyl)-5-methoxy-3-methylpyrazole-4-carboxylic acid

C12H11ClN2O3 — CID 117123962

IUPAC1-(3-chlorophenyl)-5-methoxy-3-methylpyrazole-4-carboxylic acid
SMILESCOc1c(C(=O)O)c(C)nn1-c1cccc(Cl)c1
InChIInChI=1S/C12H11ClN2O3/c1-7-10(12(16)17)11(18-2)15(14-7)9-5-3-4-8(13)6-9/h3-6H,1-2H3,(H,16,17)
InChIKeyVQRSIAMVYZBSTK-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.54
Rot. Bonds3

About 1-(3-chlorophenyl)-5-methoxy-3-methylpyrazole-4-carboxylic acid

1-(3-chlorophenyl)-5-methoxy-3-methylpyrazole-4-carboxylic acid (PubChem CID 117123962) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-methoxy-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5-methoxy-3-methylpyrazole-4-carboxylic acid
PubChem CID117123962
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name1-(3-chlorophenyl)-5-methoxy-3-methylpyrazole-4-carboxylic acid
SMILESCOc1c(C(=O)O)c(C)nn1-c1cccc(Cl)c1
InChIInChI=1S/C12H11ClN2O3/c1-7-10(12(16)17)11(18-2)15(14-7)9-5-3-4-8(13)6-9/h3-6H,1-2H3,(H,16,17)
InChIKeyVQRSIAMVYZBSTK-UHFFFAOYSA-N
XLogP2.54
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-5-methoxy-3-methylpyrazole-4-carboxylic acid
CID 117124258
1-(3-chlorophenyl)-5-methoxypyrazole-4-carboxylic acid
CID 115069036
1-(3-chlorophenyl)-3-methyl-5-pyridin-3-ylpyrazole-4-carboxylic acid
CID 82072886
2-[5-methoxy-1-(3-methoxyphenyl)-3-methylpyrazol-4-yl]acetic acid
CID 117124014
2-[1-(3-chlorophenyl)-5-methoxypyrazol-4-yl]acetic acid
CID 115069043
1-(3-chlorophenyl)-3-methyl-5-(2-nitrophenyl)pyrazole-4-carboxylic acid
CID 13349380
2-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 75355715
5-amino-1-(3-chlorophenyl)-3-ethylpyrazole-4-carboxylic acid
CID 71255665
3-tert-butyl-1-(3-fluorophenyl)-5-methoxypyrazole-4-carboxylic acid
CID 117123975
3,5-diamino-1-(3-chlorophenyl)pyrazole-4-carboxylic acid
CID 115056445
5-chloro-1-(3-chlorophenyl)-3,4-dimethylpyrazole
CID 66021982
1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 2363675

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5-methoxy-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)-5-methoxy-3-methylpyrazole-4-carboxylic acid (CID 117123962) is 1-(3-chlorophenyl)-5-methoxy-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)-5-methoxy-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)-5-methoxy-3-methylpyrazole-4-carboxylic acid is COc1c(C(=O)O)c(C)nn1-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-5-methoxy-3-methylpyrazole-4-carboxylic acid?
The InChIKey is VQRSIAMVYZBSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-7-10(12(16)17)11(18-2)15(14-7)9-5-3-4-8(13)6-9/h3-6H,1-2H3,(H,16,17).
What are the key properties of 1-(3-chlorophenyl)-5-methoxy-3-methylpyrazole-4-carboxylic acid?
1-(3-chlorophenyl)-5-methoxy-3-methylpyrazole-4-carboxylic acid has a molecular weight of 266.68 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5-methoxy-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 117123962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).