5-(2-chloro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid

C12H11ClN2O3 — CID 82304558

IUPAC5-(2-chloro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)nn2C)c(Cl)c1
InChIInChI=1S/C12H11ClN2O3/c1-15-11(6-10(14-15)12(16)17)8-4-3-7(18-2)5-9(8)13/h3-6H,1-2H3,(H,16,17)
InChIKeyXCWHSEXWGBPTJB-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.45
Rot. Bonds3

About 5-(2-chloro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid

5-(2-chloro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 82304558) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 5-(2-chloro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-chloro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID82304558
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name5-(2-chloro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)nn2C)c(Cl)c1
InChIInChI=1S/C12H11ClN2O3/c1-15-11(6-10(14-15)12(16)17)8-4-3-7(18-2)5-9(8)13/h3-6H,1-2H3,(H,16,17)
InChIKeyXCWHSEXWGBPTJB-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-hydroxy-5-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998006
5-(4-chloro-3-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117458112
5-(5-methoxy-1-methylindol-3-yl)-1-methylpyrazole-3-carboxylic acid
CID 115108277
5-(3-chloro-5-ethyl-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117475284
5-(4-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 68642030
5-(2-hydroxy-3,4-dimethoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136932005
5-(4-methoxy-1-methylindol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117459375
5-(2-chloro-3-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117420559
5-(2,5-dimethoxy-3-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117493301
5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117380089
5-(2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998005
5-(2,5-dimethoxy-3,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117469018

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(2-chloro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid (CID 82304558) is 5-(2-chloro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-chloro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2-chloro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid is COc1ccc(-c2cc(C(=O)O)nn2C)c(Cl)c1.
What is the InChIKey of 5-(2-chloro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is XCWHSEXWGBPTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-15-11(6-10(14-15)12(16)17)8-4-3-7(18-2)5-9(8)13/h3-6H,1-2H3,(H,16,17).
What are the key properties of 5-(2-chloro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(2-chloro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 266.68 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 82304558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).