4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid

C22H20ClN3O2 — CID 46913888

IUPAC4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESN#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2C2CCCC2)cc1Cl
InChIInChI=1S/C22H20ClN3O2/c23-19-11-18(10-9-17(19)13-24)26-21(15-3-1-2-4-15)12-20(25-26)14-5-7-16(8-6-14)22(27)28/h5-11,15,21H,1-4,12H2,(H,27,28)
InChIKeyUQDSHTUMDVKJES-UHFFFAOYSA-N
MW393.87 g/mol
LogP5.08
Rot. Bonds4

About 4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid

4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid (PubChem CID 46913888) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid
PubChem CID46913888
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESN#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2C2CCCC2)cc1Cl
InChIInChI=1S/C22H20ClN3O2/c23-19-11-18(10-9-17(19)13-24)26-21(15-3-1-2-4-15)12-20(25-26)14-5-7-16(8-6-14)22(27)28/h5-11,15,21H,1-4,12H2,(H,27,28)
InChIKeyUQDSHTUMDVKJES-UHFFFAOYSA-N
XLogP5.08
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic 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 4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid (CID 46913888) is 4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid is N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2C2CCCC2)cc1Cl.
What is the InChIKey of 4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid?
The InChIKey is UQDSHTUMDVKJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c23-19-11-18(10-9-17(19)13-24)26-21(15-3-1-2-4-15)12-20(25-26)14-5-7-16(8-6-14)22(27)28/h5-11,15,21H,1-4,12H2,(H,27,28).
What are the key properties of 4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid?
4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid has a molecular weight of 393.87 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid is sourced from PubChem (CID 46913888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).