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

C23H15F2N3O2 — CID 46915641

IUPAC4-[2-(4-cyano-2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESN#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C23H15F2N3O2/c24-18-8-6-16(7-9-18)22-12-20(15-2-4-17(5-3-15)23(29)30)27-28(22)21-10-1-14(13-26)11-19(21)25/h1-11,22H,12H2,(H,29,30)
InChIKeyCZAXGYVIHGFTGE-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.89
Rot. Bonds4

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

4-[2-(4-cyano-2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid (PubChem CID 46915641) has the molecular formula C23H15F2N3O2 and a molecular weight of 403.39 g/mol. Its IUPAC name is 4-[2-(4-cyano-2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-cyano-2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
PubChem CID46915641
Molecular FormulaC23H15F2N3O2
Molecular Weight403.39 g/mol
Exact Mass403.11
IUPAC Name4-[2-(4-cyano-2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESN#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C23H15F2N3O2/c24-18-8-6-16(7-9-18)22-12-20(15-2-4-17(5-3-15)23(29)30)27-28(22)21-10-1-14(13-26)11-19(21)25/h1-11,22H,12H2,(H,29,30)
InChIKeyCZAXGYVIHGFTGE-UHFFFAOYSA-N
XLogP4.89
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
4-[2-(4-Cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
CID 46914884

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyano-2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[2-(4-cyano-2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid (CID 46915641) is 4-[2-(4-cyano-2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-(4-cyano-2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[2-(4-cyano-2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid is N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)c(F)c1.
What is the InChIKey of 4-[2-(4-cyano-2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The InChIKey is CZAXGYVIHGFTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N3O2/c24-18-8-6-16(7-9-18)22-12-20(15-2-4-17(5-3-15)23(29)30)27-28(22)21-10-1-14(13-26)11-19(21)25/h1-11,22H,12H2,(H,29,30).
What are the key properties of 4-[2-(4-cyano-2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
4-[2-(4-cyano-2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid has a molecular weight of 403.39 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyano-2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid is sourced from PubChem (CID 46915641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).