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

C12H11ClN2O2 — CID 107626269

IUPAC1-(2-chloro-5-methylphenyl)-4-methylpyrazole-3-carboxylic acid
SMILESCc1ccc(Cl)c(-n2cc(C)c(C(=O)O)n2)c1
InChIInChI=1S/C12H11ClN2O2/c1-7-3-4-9(13)10(5-7)15-6-8(2)11(14-15)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyDBRBRWFHQOCNQF-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.84
Rot. Bonds2

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

1-(2-chloro-5-methylphenyl)-4-methylpyrazole-3-carboxylic acid (PubChem CID 107626269) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 1-(2-chloro-5-methylphenyl)-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-5-methylphenyl)-4-methylpyrazole-3-carboxylic acid
PubChem CID107626269
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name1-(2-chloro-5-methylphenyl)-4-methylpyrazole-3-carboxylic acid
SMILESCc1ccc(Cl)c(-n2cc(C)c(C(=O)O)n2)c1
InChIInChI=1S/C12H11ClN2O2/c1-7-3-4-9(13)10(5-7)15-6-8(2)11(14-15)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyDBRBRWFHQOCNQF-UHFFFAOYSA-N
XLogP2.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-5-methylphenyl)-4-methylpyrazol-3-amine
CID 107627899
1-(2,5-dichloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 104728390
1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 63953833
1-(3-chloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 63952624
1-(5-bromo-4-fluoro-2-methylphenyl)-4-methylpyrazole-3-carboxylic acid
CID 107592971
4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 116818670
2-[[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]-ethylamino]acetic acid
CID 120519872
1-(5-chloro-2-methylphenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63952441
4-chloro-3-(4-methylpyrazol-1-yl)benzoic acid
CID 84699686
1-(3-ethyl-4-methylphenyl)-4-methylpyrazole-3-carboxylic acid
CID 114250411
1-(2-chloro-5-methylphenyl)-6-oxopyridine-3-carboxylic acid
CID 107638921
1,2-dichloro-4-methylbenzene;zinc
CID 174694337

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylphenyl)-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-chloro-5-methylphenyl)-4-methylpyrazole-3-carboxylic acid (CID 107626269) is 1-(2-chloro-5-methylphenyl)-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-5-methylphenyl)-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-chloro-5-methylphenyl)-4-methylpyrazole-3-carboxylic acid is Cc1ccc(Cl)c(-n2cc(C)c(C(=O)O)n2)c1.
What is the InChIKey of 1-(2-chloro-5-methylphenyl)-4-methylpyrazole-3-carboxylic acid?
The InChIKey is DBRBRWFHQOCNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-7-3-4-9(13)10(5-7)15-6-8(2)11(14-15)12(16)17/h3-6H,1-2H3,(H,16,17).
What are the key properties of 1-(2-chloro-5-methylphenyl)-4-methylpyrazole-3-carboxylic acid?
1-(2-chloro-5-methylphenyl)-4-methylpyrazole-3-carboxylic acid has a molecular weight of 250.69 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylphenyl)-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 107626269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).