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

C25H24N2O4 — CID 56692595

IUPAC2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCOc1ccc(C2CC(c3ccc(C)cc3)=NN2c2ccccc2C(=O)O)cc1OC
InChIInChI=1S/C25H24N2O4/c1-16-8-10-17(11-9-16)20-15-22(18-12-13-23(30-2)24(14-18)31-3)27(26-20)21-7-5-4-6-19(21)25(28)29/h4-14,22H,15H2,1-3H3,(H,28,29)
InChIKeyGXNJVXVHGGTJCQ-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.07
Rot. Bonds6

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

2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (PubChem CID 56692595) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
PubChem CID56692595
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCOc1ccc(C2CC(c3ccc(C)cc3)=NN2c2ccccc2C(=O)O)cc1OC
InChIInChI=1S/C25H24N2O4/c1-16-8-10-17(11-9-16)20-15-22(18-12-13-23(30-2)24(14-18)31-3)27(26-20)21-7-5-4-6-19(21)25(28)29/h4-14,22H,15H2,1-3H3,(H,28,29)
InChIKeyGXNJVXVHGGTJCQ-UHFFFAOYSA-N
XLogP5.07
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7380769
5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 2883031
2-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole
CID 4963246
[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 41068474
2-[4-[(3R)-2,5-diphenyl-3,4-dihydropyrazol-3-yl]-2-methoxyphenoxy]acetic acid
CID 7675432
(2-chlorophenyl)-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 3284782
4-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one
CID 66488350
2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 66488358
1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 8007191
(3S)-3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 1416948
1-[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 1145843
2-[(5S)-2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 98190081

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (CID 56692595) is 2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is COc1ccc(C2CC(c3ccc(C)cc3)=NN2c2ccccc2C(=O)O)cc1OC.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The InChIKey is GXNJVXVHGGTJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-16-8-10-17(11-9-16)20-15-22(18-12-13-23(30-2)24(14-18)31-3)27(26-20)21-7-5-4-6-19(21)25(28)29/h4-14,22H,15H2,1-3H3,(H,28,29).
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid has a molecular weight of 416.48 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is sourced from PubChem (CID 56692595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).