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

C23H16FN3O2 — CID 46914884

IUPAC4-[2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESN#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C23H16FN3O2/c24-19-9-7-17(8-10-19)22-13-21(16-3-5-18(6-4-16)23(28)29)26-27(22)20-11-1-15(14-25)2-12-20/h1-12,22H,13H2,(H,28,29)
InChIKeyAPLCVMGPRRUYPZ-UHFFFAOYSA-N
MW385.40 g/mol
LogP4.75
Rot. Bonds4

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

4-[2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid (PubChem CID 46914884) has the molecular formula C23H16FN3O2 and a molecular weight of 385.40 g/mol. Its IUPAC name is 4-[2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
PubChem CID46914884
Molecular FormulaC23H16FN3O2
Molecular Weight385.40 g/mol
Exact Mass385.12
IUPAC Name4-[2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESN#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C23H16FN3O2/c24-19-9-7-17(8-10-19)22-13-21(16-3-5-18(6-4-16)23(28)29)26-27(22)20-11-1-15(14-25)2-12-20/h1-12,22H,13H2,(H,28,29)
InChIKeyAPLCVMGPRRUYPZ-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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid (CID 46914884) is 4-[2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid is N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The InChIKey is APLCVMGPRRUYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O2/c24-19-9-7-17(8-10-19)22-13-21(16-3-5-18(6-4-16)23(28)29)26-27(22)20-11-1-15(14-25)2-12-20/h1-12,22H,13H2,(H,28,29).
What are the key properties of 4-[2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
4-[2-(4-cyanophenyl)-3-(4-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-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid is sourced from PubChem (CID 46914884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).