5-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid

C12H11ClN2O2 — CID 82297653

IUPAC5-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid
SMILESCc1ccc(-c2n[nH]c(Cl)c2C(=O)O)c(C)c1
InChIInChI=1S/C12H11ClN2O2/c1-6-3-4-8(7(2)5-6)10-9(12(16)17)11(13)15-14-10/h3-5H,1-2H3,(H,14,15)(H,16,17)
InChIKeyNVXKYIHNSIWIHY-UHFFFAOYSA-N
MW250.69 g/mol
LogP3.05
Rot. Bonds2

About 5-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid

5-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 82297653) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 5-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid
PubChem CID82297653
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name5-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid
SMILESCc1ccc(-c2n[nH]c(Cl)c2C(=O)O)c(C)c1
InChIInChI=1S/C12H11ClN2O2/c1-6-3-4-8(7(2)5-6)10-9(12(16)17)11(13)15-14-10/h3-5H,1-2H3,(H,14,15)(H,16,17)
InChIKeyNVXKYIHNSIWIHY-UHFFFAOYSA-N
XLogP3.05
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-3-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carboxylic acid
CID 82298915
4-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbaldehyde
CID 83911949
3-(2,4-dimethylphenyl)-4,5-dimethyl-1H-pyridazin-6-one
CID 106516910
3-(2,4-dimethylphenyl)-5-methyl-1H-pyrazole-4-carbaldehyde
CID 82113593
3-chloro-4-(2,4-dimethylphenyl)benzoic acid
CID 81307407
4-(2,4-dimethylphenyl)-3-methylbenzoic acid
CID 53225261
4-(2,4-dimethylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid
CID 116824077
N-[3-(2,4-dimethylphenyl)-5-methyl-1H-pyrazol-4-yl]cyclopropanecarboxamide
CID 42686114
3,4,5-tris(2,4-dimethylphenyl)phthalic acid
CID 54385207
N-[3-(2,4-dimethylphenyl)-5-methyl-1H-pyrazol-4-yl]-3,3-dimethylbutanamide
CID 42686116
1-[3-(2,4-dimethylphenyl)-5-methyl-1H-pyrazol-4-yl]-3-(4-propan-2-ylphenyl)urea
CID 42874323
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid (CID 82297653) is 5-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid is Cc1ccc(-c2n[nH]c(Cl)c2C(=O)O)c(C)c1.
What is the InChIKey of 5-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is NVXKYIHNSIWIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-6-3-4-8(7(2)5-6)10-9(12(16)17)11(13)15-14-10/h3-5H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 5-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid?
5-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 250.69 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 82297653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).