5-(2-chloro-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid

C13H13ClN2O2 — CID 117416122

IUPAC5-(2-chloro-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C)c(Cl)c(-c2cc(C(=O)O)nn2C)c1
InChIInChI=1S/C13H13ClN2O2/c1-7-4-8(2)12(14)9(5-7)11-6-10(13(17)18)15-16(11)3/h4-6H,1-3H3,(H,17,18)
InChIKeyDRGWRTXUFDBYIV-UHFFFAOYSA-N
MW264.71 g/mol
LogP3.06
Rot. Bonds2

About 5-(2-chloro-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid

5-(2-chloro-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117416122) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 5-(2-chloro-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-chloro-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117416122
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name5-(2-chloro-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C)c(Cl)c(-c2cc(C(=O)O)nn2C)c1
InChIInChI=1S/C13H13ClN2O2/c1-7-4-8(2)12(14)9(5-7)11-6-10(13(17)18)15-16(11)3/h4-6H,1-3H3,(H,17,18)
InChIKeyDRGWRTXUFDBYIV-UHFFFAOYSA-N
XLogP3.06
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117380089
5-(2-chloro-3-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117420559
5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117425068
5-(2-fluoro-3-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117414686
5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117383215
5-(3-fluoro-2-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998100
5-[5-(fluoromethyl)-2-methylphenyl]-1-methylpyrazole-3-carboxylic acid
CID 117373140
1-methyl-5-(7-methyl-2,3-dihydro-1H-inden-4-yl)pyrazole-3-carboxylic acid
CID 117394178
5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136992126
5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117474692
5-(5-chloro-2-ethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117416117

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(2-chloro-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid (CID 117416122) is 5-(2-chloro-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-chloro-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2-chloro-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid is Cc1cc(C)c(Cl)c(-c2cc(C(=O)O)nn2C)c1.
What is the InChIKey of 5-(2-chloro-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is DRGWRTXUFDBYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-7-4-8(2)12(14)9(5-7)11-6-10(13(17)18)15-16(11)3/h4-6H,1-3H3,(H,17,18).
What are the key properties of 5-(2-chloro-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(2-chloro-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 264.71 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117416122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).