4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid

C11H8BrClN2O2 — CID 116818670

IUPAC4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid
SMILESCc1cc(Cl)ccc1-n1cc(Br)c(C(=O)O)n1
InChIInChI=1S/C11H8BrClN2O2/c1-6-4-7(13)2-3-9(6)15-5-8(12)10(14-15)11(16)17/h2-5H,1H3,(H,16,17)
InChIKeyAUDUEDMFLREUOS-UHFFFAOYSA-N
MW315.55 g/mol
LogP3.29
Rot. Bonds2

About 4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid

4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid (PubChem CID 116818670) has the molecular formula C11H8BrClN2O2 and a molecular weight of 315.55 g/mol. Its IUPAC name is 4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid
PubChem CID116818670
Molecular FormulaC11H8BrClN2O2
Molecular Weight315.55 g/mol
Exact Mass313.95
IUPAC Name4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid
SMILESCc1cc(Cl)ccc1-n1cc(Br)c(C(=O)O)n1
InChIInChI=1S/C11H8BrClN2O2/c1-6-4-7(13)2-3-9(6)15-5-8(12)10(14-15)11(16)17/h2-5H,1H3,(H,16,17)
InChIKeyAUDUEDMFLREUOS-UHFFFAOYSA-N
XLogP3.29
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.55
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carbonitrile
CID 116818873
1-(5-bromo-4-fluoro-2-methylphenyl)-4-methylpyrazole-3-carboxylic acid
CID 107592971
2-[4-bromo-1-(4-chloro-2-methylphenyl)pyrazol-3-yl]-N-methylethanamine
CID 116818615
1-(4-chloro-2-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 43363545
1-(2-bromo-5-chlorophenyl)-4-oxo-5-propan-2-ylpyridazine-3-carboxylic acid
CID 81256905
1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 63953833
1-(5-chloro-2-methylphenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63952441
1-(4-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 61288079
3-(4-chloro-2-methylphenyl)-5-methylimidazole-4-carboxylic acid
CID 82480999
1-(2-chloro-5-methylphenyl)-4-methylpyrazole-3-carboxylic acid
CID 107626269
5-amino-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 82119560
1-(5-bromo-4-fluoro-2-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 107592966

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid (CID 116818670) is 4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid is Cc1cc(Cl)ccc1-n1cc(Br)c(C(=O)O)n1.
What is the InChIKey of 4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid?
The InChIKey is AUDUEDMFLREUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O2/c1-6-4-7(13)2-3-9(6)15-5-8(12)10(14-15)11(16)17/h2-5H,1H3,(H,16,17).
What are the key properties of 4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid?
4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 315.55 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 116818670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).