4-bromo-1-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid

C11H8BrClN2O2 — CID 55037987

IUPAC4-bromo-1-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
SMILESCc1c(Br)c(C(=O)O)nn1-c1cccc(Cl)c1
InChIInChI=1S/C11H8BrClN2O2/c1-6-9(12)10(11(16)17)14-15(6)8-4-2-3-7(13)5-8/h2-5H,1H3,(H,16,17)
InChIKeyWFHHLYXTSSFOKO-UHFFFAOYSA-N
MW315.55 g/mol
LogP3.29
Rot. Bonds2

About 4-bromo-1-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid

4-bromo-1-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid (PubChem CID 55037987) has the molecular formula C11H8BrClN2O2 and a molecular weight of 315.55 g/mol. Its IUPAC name is 4-bromo-1-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
PubChem CID55037987
Molecular FormulaC11H8BrClN2O2
Molecular Weight315.55 g/mol
Exact Mass313.95
IUPAC Name4-bromo-1-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
SMILESCc1c(Br)c(C(=O)O)nn1-c1cccc(Cl)c1
InChIInChI=1S/C11H8BrClN2O2/c1-6-9(12)10(11(16)17)14-15(6)8-4-2-3-7(13)5-8/h2-5H,1H3,(H,16,17)
InChIKeyWFHHLYXTSSFOKO-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

5-methyl-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 698388
1-(3-chlorophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid
CID 24271256
1-(4-Bromophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid
CID 22831930
1-(2,4-dichlorophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid
CID 14516402
1-(4-Chlorophenyl)-3-methyl-1H-pyrazole-5-carboxylic acid
CID 2769596
4,5-dimethyl-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 14135245
1-(4-Chlorophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid
CID 14516394
1-(4-fluorophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid
CID 22227945
1-(3-chlorophenyl)-1H-pyrazole-3-carboxylic acid
CID 43123853
1-(2-fluorophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid
CID 52114101
4-Acetyl-1-(4-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 75465198
3-methyl-1-phenyl-1H-pyrazole-5-carboxylic acid
CID 2769592

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-1-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid (CID 55037987) is 4-bromo-1-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-1-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid is Cc1c(Br)c(C(=O)O)nn1-c1cccc(Cl)c1.
What is the InChIKey of 4-bromo-1-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid?
The InChIKey is WFHHLYXTSSFOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O2/c1-6-9(12)10(11(16)17)14-15(6)8-4-2-3-7(13)5-8/h2-5H,1H3,(H,16,17).
What are the key properties of 4-bromo-1-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid?
4-bromo-1-(3-chlorophenyl)-5-methylpyrazole-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-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 55037987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).