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

C11H8BrClN2O2 — CID 107613689

IUPAC1-(4-bromo-3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H8BrClN2O2/c1-6-4-10(11(16)17)14-15(6)7-2-3-8(12)9(13)5-7/h2-5H,1H3,(H,16,17)
InChIKeyWIWVDQIILHIELJ-UHFFFAOYSA-N
MW315.55 g/mol
LogP3.29
Rot. Bonds2

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

1-(4-bromo-3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid (PubChem CID 107613689) has the molecular formula C11H8BrClN2O2 and a molecular weight of 315.55 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
PubChem CID107613689
Molecular FormulaC11H8BrClN2O2
Molecular Weight315.55 g/mol
Exact Mass313.95
IUPAC Name1-(4-bromo-3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H8BrClN2O2/c1-6-4-10(11(16)17)14-15(6)7-2-3-8(12)9(13)5-7/h2-5H,1H3,(H,16,17)
InChIKeyWIWVDQIILHIELJ-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-phenylpyrazole-3-carboxylic acid
CID 698388
1-(4-bromo-3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 107575693
1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid
CID 102604866
5-methyl-1-(3-methylphenyl)pyrazole-3-carboxylic acid
CID 22831928
1-(2,4-dibromophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421500
1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82094448
5-amino-1-(4-bromo-3-methylphenyl)pyrazole-3-carboxylic acid
CID 82124593
1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421466
1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82361682
1-(3-amino-4-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82513717
3-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-ethylamino]propanoic acid
CID 120516669
2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-methylamino]propanoic acid
CID 120520399

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid (CID 107613689) is 1-(4-bromo-3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1-c1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid?
The InChIKey is WIWVDQIILHIELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O2/c1-6-4-10(11(16)17)14-15(6)7-2-3-8(12)9(13)5-7/h2-5H,1H3,(H,16,17).
What are the key properties of 1-(4-bromo-3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid?
1-(4-bromo-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 1-(4-bromo-3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 107613689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).