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

C23H16FN3O2 — CID 46916071

IUPAC4-[2-(4-cyanophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESN#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2cccc(F)c2)cc1
InChIInChI=1S/C23H16FN3O2/c24-19-3-1-2-18(12-19)22-13-21(16-6-8-17(9-7-16)23(28)29)26-27(22)20-10-4-15(14-25)5-11-20/h1-12,22H,13H2,(H,28,29)
InChIKeyRGSUJLRFOMVUAU-UHFFFAOYSA-N
MW385.40 g/mol
LogP4.75
Rot. Bonds4

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

4-[2-(4-cyanophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid (PubChem CID 46916071) has the molecular formula C23H16FN3O2 and a molecular weight of 385.40 g/mol. Its IUPAC name is 4-[2-(4-cyanophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-cyanophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
PubChem CID46916071
Molecular FormulaC23H16FN3O2
Molecular Weight385.40 g/mol
Exact Mass385.12
IUPAC Name4-[2-(4-cyanophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESN#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2cccc(F)c2)cc1
InChIInChI=1S/C23H16FN3O2/c24-19-3-1-2-18(12-19)22-13-21(16-6-8-17(9-7-16)23(28)29)26-27(22)20-10-4-15(14-25)5-11-20/h1-12,22H,13H2,(H,28,29)
InChIKeyRGSUJLRFOMVUAU-UHFFFAOYSA-N
XLogP4.75
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(4-cyanophenyl)-3-(3-fluorophenyl)-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

Related Compounds

4-(3,5-Diphenyl-4,5-dihydro-pyrazol-1-yl)-benzoic acid
CID 2853037
(3s,3As)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydro-2h-benzo[g]indazole-7-carboxylic acid
CID 46914584
(3R,3aR)-2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
CID 46914586
(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylic acid
CID 46914587
(3S,3aR)-2-(4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
CID 46914741
(3S,3aR)-2-(4-cyano-3-methylphenyl)-3-cyclopentyl-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylic acid
CID 46914742
4-(3-Phenyl-4,5-dihydro-pyrazol-1-YL)-benzoic acid
CID 622363
4-[(Z)-[1-(4-cyanophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid
CID 49870840
acs.jmedchem.1c00409_ST.452
CID 49870842
4-[2-(3-Chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid
CID 46913888
4-[(5R)-1-(3-Chloro-4-cyanophenyl)-5-cyclopentyl-4,5-dihydro-1H-pyrazol-3-yl]-2-fluorobenzoic Acid
CID 46913889
(3S,3aR)-2-[4-cyano-3-(methoxymethyl)phenyl]-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
CID 46914744

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[2-(4-cyanophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid (CID 46916071) is 4-[2-(4-cyanophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-(4-cyanophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[2-(4-cyanophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid is N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2cccc(F)c2)cc1.
What is the InChIKey of 4-[2-(4-cyanophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The InChIKey is RGSUJLRFOMVUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O2/c24-19-3-1-2-18(12-19)22-13-21(16-6-8-17(9-7-16)23(28)29)26-27(22)20-10-4-15(14-25)5-11-20/h1-12,22H,13H2,(H,28,29).
What are the key properties of 4-[2-(4-cyanophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
4-[2-(4-cyanophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid has a molecular weight of 385.40 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid is sourced from PubChem (CID 46916071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).