4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid

C24H21FN2O3 — CID 164619268

IUPAC4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCOc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)O)cc2)cc1F
InChIInChI=1S/C24H21FN2O3/c1-15-5-3-4-6-19(15)21-14-22(17-9-12-23(30-2)20(25)13-17)27(26-21)18-10-7-16(8-11-18)24(28)29/h3-13,22H,14H2,1-2H3,(H,28,29)
InChIKeyRZQGCSJWVQZYQM-UHFFFAOYSA-N
MW404.44 g/mol
LogP5.20
Rot. Bonds5

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

4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (PubChem CID 164619268) has the molecular formula C24H21FN2O3 and a molecular weight of 404.44 g/mol. Its IUPAC name is 4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
PubChem CID164619268
Molecular FormulaC24H21FN2O3
Molecular Weight404.44 g/mol
Exact Mass404.15
IUPAC Name4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCOc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)O)cc2)cc1F
InChIInChI=1S/C24H21FN2O3/c1-15-5-3-4-6-19(15)21-14-22(17-9-12-23(30-2)20(25)13-17)27(26-21)18-10-7-16(8-11-18)24(28)29/h3-13,22H,14H2,1-2H3,(H,28,29)
InChIKeyRZQGCSJWVQZYQM-UHFFFAOYSA-N
XLogP5.20
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The IUPAC name of 4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (CID 164619268) is 4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The canonical SMILES for 4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)O)cc2)cc1F.
What is the InChIKey of 4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The InChIKey is RZQGCSJWVQZYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3/c1-15-5-3-4-6-19(15)21-14-22(17-9-12-23(30-2)20(25)13-17)27(26-21)18-10-7-16(8-11-18)24(28)29/h3-13,22H,14H2,1-2H3,(H,28,29).
What are the key properties of 4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid has a molecular weight of 404.44 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is sourced from PubChem (CID 164619268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).