1-(4-bromo-2-methylphenyl)-3-cyclopentylpyrazole-4-carboxylic acid

C16H17BrN2O2 — CID 104508761

IUPAC1-(4-bromo-2-methylphenyl)-3-cyclopentylpyrazole-4-carboxylic acid
SMILESCc1cc(Br)ccc1-n1cc(C(=O)O)c(C2CCCC2)n1
InChIInChI=1S/C16H17BrN2O2/c1-10-8-12(17)6-7-14(10)19-9-13(16(20)21)15(18-19)11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H,20,21)
InChIKeyVXHJOERYUGNOHJ-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.30
Rot. Bonds3

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

1-(4-bromo-2-methylphenyl)-3-cyclopentylpyrazole-4-carboxylic acid (PubChem CID 104508761) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-cyclopentylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-cyclopentylpyrazole-4-carboxylic acid
PubChem CID104508761
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name1-(4-bromo-2-methylphenyl)-3-cyclopentylpyrazole-4-carboxylic acid
SMILESCc1cc(Br)ccc1-n1cc(C(=O)O)c(C2CCCC2)n1
InChIInChI=1S/C16H17BrN2O2/c1-10-8-12(17)6-7-14(10)19-9-13(16(20)21)15(18-19)11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H,20,21)
InChIKeyVXHJOERYUGNOHJ-UHFFFAOYSA-N
XLogP4.30
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-methylphenyl)-3-cyclohexylpyrazole-4-carbaldehyde
CID 104508751
1-(5-bromo-2-pyridinyl)-3-cyclohexylpyrazole-4-carboxylic acid
CID 65348133
1-(4-bromo-2-methylphenyl)-3-thiophen-3-ylpyrazole-4-carboxylic acid
CID 104508757
3-cyclopentyl-1-(3,4-dichlorophenyl)pyrazole-4-carboxylic acid
CID 62633700
2-(4-bromo-2-methylphenyl)-5-cyclopentyl-1H-pyrazol-3-one
CID 104508615
3-cyclohexyl-1-(4-fluoro-2-methylphenyl)pyrazole-4-carbaldehyde
CID 63859264
1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid
CID 117008239
3-(4-bromothiophen-2-yl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid
CID 107354898
3-cyclopentyl-1-(2,5-dimethylphenyl)pyrazole-4-carbaldehyde
CID 62633883
2-(4-bromo-2-methylphenyl)triazole-4-carboxylic acid
CID 82489411
5-bromo-2-(3-methylpyrazol-1-yl)benzoic acid
CID 114896062
1-(2,4-dimethylphenyl)-3-ethylpyrazole-4-carboxylic acid
CID 82294247

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-cyclopentylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-cyclopentylpyrazole-4-carboxylic acid (CID 104508761) is 1-(4-bromo-2-methylphenyl)-3-cyclopentylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-cyclopentylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-cyclopentylpyrazole-4-carboxylic acid is Cc1cc(Br)ccc1-n1cc(C(=O)O)c(C2CCCC2)n1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-cyclopentylpyrazole-4-carboxylic acid?
The InChIKey is VXHJOERYUGNOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-10-8-12(17)6-7-14(10)19-9-13(16(20)21)15(18-19)11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H,20,21).
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-cyclopentylpyrazole-4-carboxylic acid?
1-(4-bromo-2-methylphenyl)-3-cyclopentylpyrazole-4-carboxylic acid has a molecular weight of 349.23 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-cyclopentylpyrazole-4-carboxylic acid is sourced from PubChem (CID 104508761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).