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

C25H21FN2O4 — CID 46915029

IUPAC4-[2-(4-ethoxycarbonylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESCCOC(=O)c1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H21FN2O4/c1-2-32-25(31)19-9-13-21(14-10-19)28-23(17-7-11-20(26)12-8-17)15-22(27-28)16-3-5-18(6-4-16)24(29)30/h3-14,23H,2,15H2,1H3,(H,29,30)
InChIKeyWJMVKHRLFFCIHD-UHFFFAOYSA-N
MW432.45 g/mol
LogP5.06
Rot. Bonds6

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

4-[2-(4-ethoxycarbonylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid (PubChem CID 46915029) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is 4-[2-(4-ethoxycarbonylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-ethoxycarbonylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
PubChem CID46915029
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC Name4-[2-(4-ethoxycarbonylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESCCOC(=O)c1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H21FN2O4/c1-2-32-25(31)19-9-13-21(14-10-19)28-23(17-7-11-20(26)12-8-17)15-22(27-28)16-3-5-18(6-4-16)24(29)30/h3-14,23H,2,15H2,1H3,(H,29,30)
InChIKeyWJMVKHRLFFCIHD-UHFFFAOYSA-N
XLogP5.06
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,5-Diphenyl-4,5-dihydro-pyrazol-1-yl)-benzoic acid
CID 2853037
4-(5-(4-Methoxy-phenyl)-3-phenyl-4,5-dihydro-pyrazol-1-YL)-benzoic acid
CID 5181298
4-(3-Phenyl-4,5-dihydro-pyrazol-1-YL)-benzoic acid
CID 622363
4-[2-(4-Cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
CID 46914884
4-[(3R)-2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
CID 46915045
4-[2-(4-Cyano-3-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
CID 46915640
4-[2-(4-Cyano-2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
CID 46915641
4-[2-(4-Cyano-3-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
CID 46915644
4-[2-(4-Cyanophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
CID 46916071
4-[5-(2-Hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164615381
4-[5-Tert-butyl-3-(4-ethoxy-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164616114
4-[3-(3-Fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164619268

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethoxycarbonylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[2-(4-ethoxycarbonylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid (CID 46915029) is 4-[2-(4-ethoxycarbonylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-(4-ethoxycarbonylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[2-(4-ethoxycarbonylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid is CCOC(=O)c1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-(4-ethoxycarbonylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The InChIKey is WJMVKHRLFFCIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4/c1-2-32-25(31)19-9-13-21(14-10-19)28-23(17-7-11-20(26)12-8-17)15-22(27-28)16-3-5-18(6-4-16)24(29)30/h3-14,23H,2,15H2,1H3,(H,29,30).
What are the key properties of 4-[2-(4-ethoxycarbonylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
4-[2-(4-ethoxycarbonylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid has a molecular weight of 432.45 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethoxycarbonylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid is sourced from PubChem (CID 46915029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).