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

C23H15F2N3O2 — CID 46915640

IUPAC4-[2-(4-cyano-3-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESN#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)cc1F
InChIInChI=1S/C23H15F2N3O2/c24-18-8-5-15(6-9-18)22-12-21(14-1-3-16(4-2-14)23(29)30)27-28(22)19-10-7-17(13-26)20(25)11-19/h1-11,22H,12H2,(H,29,30)
InChIKeyGRGPWCHYVPGUEY-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.89
Rot. Bonds4

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

4-[2-(4-cyano-3-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid (PubChem CID 46915640) has the molecular formula C23H15F2N3O2 and a molecular weight of 403.39 g/mol. Its IUPAC name is 4-[2-(4-cyano-3-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-cyano-3-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
PubChem CID46915640
Molecular FormulaC23H15F2N3O2
Molecular Weight403.39 g/mol
Exact Mass403.11
IUPAC Name4-[2-(4-cyano-3-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESN#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)cc1F
InChIInChI=1S/C23H15F2N3O2/c24-18-8-5-15(6-9-18)22-12-21(14-1-3-16(4-2-14)23(29)30)27-28(22)19-10-7-17(13-26)20(25)11-19/h1-11,22H,12H2,(H,29,30)
InChIKeyGRGPWCHYVPGUEY-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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyano-3-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[2-(4-cyano-3-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid (CID 46915640) is 4-[2-(4-cyano-3-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-(4-cyano-3-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[2-(4-cyano-3-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid is N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)cc1F.
What is the InChIKey of 4-[2-(4-cyano-3-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The InChIKey is GRGPWCHYVPGUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N3O2/c24-18-8-5-15(6-9-18)22-12-21(14-1-3-16(4-2-14)23(29)30)27-28(22)19-10-7-17(13-26)20(25)11-19/h1-11,22H,12H2,(H,29,30).
What are the key properties of 4-[2-(4-cyano-3-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
4-[2-(4-cyano-3-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-3-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid is sourced from PubChem (CID 46915640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).