3-(4-bromophenyl)-4-cyano-1-cyclopentylpyrazole-5-carboxylic acid

C16H14BrN3O2 — CID 166732147

IUPAC3-(4-bromophenyl)-4-cyano-1-cyclopentylpyrazole-5-carboxylic acid
SMILESN#Cc1c(-c2ccc(Br)cc2)nn(C2CCCC2)c1C(=O)O
InChIInChI=1S/C16H14BrN3O2/c17-11-7-5-10(6-8-11)14-13(9-18)15(16(21)22)20(19-14)12-3-1-2-4-12/h5-8,12H,1-4H2,(H,21,22)
InChIKeyVLYXVKREYIVWSI-UHFFFAOYSA-N
MW360.21 g/mol
LogP4.00
Rot. Bonds3

About 3-(4-bromophenyl)-4-cyano-1-cyclopentylpyrazole-5-carboxylic acid

3-(4-bromophenyl)-4-cyano-1-cyclopentylpyrazole-5-carboxylic acid (PubChem CID 166732147) has the molecular formula C16H14BrN3O2 and a molecular weight of 360.21 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-cyano-1-cyclopentylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-cyano-1-cyclopentylpyrazole-5-carboxylic acid
PubChem CID166732147
Molecular FormulaC16H14BrN3O2
Molecular Weight360.21 g/mol
Exact Mass359.03
IUPAC Name3-(4-bromophenyl)-4-cyano-1-cyclopentylpyrazole-5-carboxylic acid
SMILESN#Cc1c(-c2ccc(Br)cc2)nn(C2CCCC2)c1C(=O)O
InChIInChI=1S/C16H14BrN3O2/c17-11-7-5-10(6-8-11)14-13(9-18)15(16(21)22)20(19-14)12-3-1-2-4-12/h5-8,12H,1-4H2,(H,21,22)
InChIKeyVLYXVKREYIVWSI-UHFFFAOYSA-N
XLogP4.00
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-bromophenyl)-4-cyano-1-cyclopentylpyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4-cyano-1-cyclopentylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-bromophenyl)-4-cyano-1-cyclopentylpyrazole-5-carboxylic acid (CID 166732147) is 3-(4-bromophenyl)-4-cyano-1-cyclopentylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-bromophenyl)-4-cyano-1-cyclopentylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-bromophenyl)-4-cyano-1-cyclopentylpyrazole-5-carboxylic acid is N#Cc1c(-c2ccc(Br)cc2)nn(C2CCCC2)c1C(=O)O.
What is the InChIKey of 3-(4-bromophenyl)-4-cyano-1-cyclopentylpyrazole-5-carboxylic acid?
The InChIKey is VLYXVKREYIVWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2/c17-11-7-5-10(6-8-11)14-13(9-18)15(16(21)22)20(19-14)12-3-1-2-4-12/h5-8,12H,1-4H2,(H,21,22).
What are the key properties of 3-(4-bromophenyl)-4-cyano-1-cyclopentylpyrazole-5-carboxylic acid?
3-(4-bromophenyl)-4-cyano-1-cyclopentylpyrazole-5-carboxylic acid has a molecular weight of 360.21 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-cyano-1-cyclopentylpyrazole-5-carboxylic acid is sourced from PubChem (CID 166732147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).