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

C24H18FN3O2 — CID 46915644

IUPAC4-[2-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESCc1cc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)ccc1C#N
InChIInChI=1S/C24H18FN3O2/c1-15-12-21(11-8-19(15)14-26)28-23(17-6-9-20(25)10-7-17)13-22(27-28)16-2-4-18(5-3-16)24(29)30/h2-12,23H,13H2,1H3,(H,29,30)
InChIKeyYQJHZNMWSIDPHD-UHFFFAOYSA-N
MW399.43 g/mol
LogP5.06
Rot. Bonds4

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

4-[2-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid (PubChem CID 46915644) has the molecular formula C24H18FN3O2 and a molecular weight of 399.43 g/mol. Its IUPAC name is 4-[2-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
PubChem CID46915644
Molecular FormulaC24H18FN3O2
Molecular Weight399.43 g/mol
Exact Mass399.14
IUPAC Name4-[2-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESCc1cc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)ccc1C#N
InChIInChI=1S/C24H18FN3O2/c1-15-12-21(11-8-19(15)14-26)28-23(17-6-9-20(25)10-7-17)13-22(27-28)16-2-4-18(5-3-16)24(29)30/h2-12,23H,13H2,1H3,(H,29,30)
InChIKeyYQJHZNMWSIDPHD-UHFFFAOYSA-N
XLogP5.06
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.43
LogP ≤ 55.06
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-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[2-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid (CID 46915644) is 4-[2-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[2-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid is Cc1cc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)ccc1C#N.
What is the InChIKey of 4-[2-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The InChIKey is YQJHZNMWSIDPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O2/c1-15-12-21(11-8-19(15)14-26)28-23(17-6-9-20(25)10-7-17)13-22(27-28)16-2-4-18(5-3-16)24(29)30/h2-12,23H,13H2,1H3,(H,29,30).
What are the key properties of 4-[2-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
4-[2-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid has a molecular weight of 399.43 g/mol, XLogP of 5.06, 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-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid is sourced from PubChem (CID 46915644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).