3-(5-bromo-2-methoxyphenyl)-4-chloro-1H-pyrazole-5-carboxylic acid

C11H8BrClN2O3 — CID 116858457

IUPAC3-(5-bromo-2-methoxyphenyl)-4-chloro-1H-pyrazole-5-carboxylic acid
SMILESCOc1ccc(Br)cc1-c1n[nH]c(C(=O)O)c1Cl
InChIInChI=1S/C11H8BrClN2O3/c1-18-7-3-2-5(12)4-6(7)9-8(13)10(11(16)17)15-14-9/h2-4H,1H3,(H,14,15)(H,16,17)
InChIKeyXJCMDGFRTNZZOV-UHFFFAOYSA-N
MW331.55 g/mol
LogP3.20
Rot. Bonds3

About 3-(5-bromo-2-methoxyphenyl)-4-chloro-1H-pyrazole-5-carboxylic acid

3-(5-bromo-2-methoxyphenyl)-4-chloro-1H-pyrazole-5-carboxylic acid (PubChem CID 116858457) has the molecular formula C11H8BrClN2O3 and a molecular weight of 331.55 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-4-chloro-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-4-chloro-1H-pyrazole-5-carboxylic acid
PubChem CID116858457
Molecular FormulaC11H8BrClN2O3
Molecular Weight331.55 g/mol
Exact Mass329.94
IUPAC Name3-(5-bromo-2-methoxyphenyl)-4-chloro-1H-pyrazole-5-carboxylic acid
SMILESCOc1ccc(Br)cc1-c1n[nH]c(C(=O)O)c1Cl
InChIInChI=1S/C11H8BrClN2O3/c1-18-7-3-2-5(12)4-6(7)9-8(13)10(11(16)17)15-14-9/h2-4H,1H3,(H,14,15)(H,16,17)
InChIKeyXJCMDGFRTNZZOV-UHFFFAOYSA-N
XLogP3.20
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-bromo-2-methoxyphenyl)-2-methyl-1H-imidazole-5-carboxylic acid
CID 82308864
4-bromo-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 116858180
6-(5-bromo-2-methoxyphenyl)pyridine-2-carboxylic acid
CID 24730144
4-bromo-3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 116858182
3-(4-bromo-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117478380
3-[4-(5-bromo-2-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]propanoic acid
CID 84611925
3-(5-chloro-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3313057
4-amino-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 22905823
5-bromo-4-(5-bromo-2-methoxyphenyl)-6-chloropyrimidin-2-amine
CID 24946892
4-bromo-3-(2,5-difluoro-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 116858219
3-(5-chloro-2-methoxyphenyl)-1H-indazole-5-carboxylic acid
CID 39219209
5-(5-bromo-2-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid
CID 82095064

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-4-chloro-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-4-chloro-1H-pyrazole-5-carboxylic acid (CID 116858457) is 3-(5-bromo-2-methoxyphenyl)-4-chloro-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-4-chloro-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-4-chloro-1H-pyrazole-5-carboxylic acid is COc1ccc(Br)cc1-c1n[nH]c(C(=O)O)c1Cl.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-4-chloro-1H-pyrazole-5-carboxylic acid?
The InChIKey is XJCMDGFRTNZZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O3/c1-18-7-3-2-5(12)4-6(7)9-8(13)10(11(16)17)15-14-9/h2-4H,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-4-chloro-1H-pyrazole-5-carboxylic acid?
3-(5-bromo-2-methoxyphenyl)-4-chloro-1H-pyrazole-5-carboxylic acid has a molecular weight of 331.55 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-4-chloro-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 116858457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).