2-[[4-(3,4-difluorophenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid

C25H21F2N3O3 — CID 52945627

IUPAC2-[[4-(3,4-difluorophenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2c(-c3ccc(F)c(F)c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C25H21F2N3O3/c1-14-6-4-5-7-22(14)30-24(28-21-11-9-17(33-3)13-18(21)25(31)32)23(15(2)29-30)16-8-10-19(26)20(27)12-16/h4-13,28H,1-3H3,(H,31,32)
InChIKeyFFLYKJNMOJIBTO-UHFFFAOYSA-N
MW449.46 g/mol
LogP5.88
Rot. Bonds6

About 2-[[4-(3,4-difluorophenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid

2-[[4-(3,4-difluorophenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (PubChem CID 52945627) has the molecular formula C25H21F2N3O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-[[4-(3,4-difluorophenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[4-(3,4-difluorophenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
PubChem CID52945627
Molecular FormulaC25H21F2N3O3
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name2-[[4-(3,4-difluorophenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2c(-c3ccc(F)c(F)c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C25H21F2N3O3/c1-14-6-4-5-7-22(14)30-24(28-21-11-9-17(33-3)13-18(21)25(31)32)23(15(2)29-30)16-8-10-19(26)20(27)12-16/h4-13,28H,1-3H3,(H,31,32)
InChIKeyFFLYKJNMOJIBTO-UHFFFAOYSA-N
XLogP5.88
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.46
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_G(1)', 'substructure': 'N/A'}

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Related Compounds

2-{[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]amino}benzoic acid
CID 2727739
N-(1,3-diphenyl-1H-pyrazol-5-yl)-3-methoxybenzamide
CID 11710424
2-(4-(4-acetylphenyl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 52941463
5-methoxy-2-(4-(4-methoxyphenyl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)benzoic acid
CID 52941986
5-methoxy-2-(3-methyl-1-o-tolyl-4-p-tolyl-1H-pyrazol-5-ylamino)benzoic acid
CID 52942696
2-(4-(4-fluorophenyl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 52943163
N-(1-phenyl-3-(3-methoxyphenyl)-1H-pyrazol-3-yl)benzamide
CID 11717640
2-(4-(3,4-dimethylphenyl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 52940754
2-(4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 52941354
2-(4-(benzo[d][1,3]dioxol-5-yl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 52942160
2-(4-(3,4-dimethoxyphenyl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 52947034
1-(4-methoxyphenyl)-3-methyl-1,5,6,7,8,9-hexahydro-4H-pyrazolo[3,4-b]quinolin-4-one
CID 135472225

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-difluorophenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The IUPAC name of 2-[[4-(3,4-difluorophenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (CID 52945627) is 2-[[4-(3,4-difluorophenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[[4-(3,4-difluorophenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[[4-(3,4-difluorophenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is COc1ccc(Nc2c(-c3ccc(F)c(F)c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1.
What is the InChIKey of 2-[[4-(3,4-difluorophenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The InChIKey is FFLYKJNMOJIBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O3/c1-14-6-4-5-7-22(14)30-24(28-21-11-9-17(33-3)13-18(21)25(31)32)23(15(2)29-30)16-8-10-19(26)20(27)12-16/h4-13,28H,1-3H3,(H,31,32).
What are the key properties of 2-[[4-(3,4-difluorophenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
2-[[4-(3,4-difluorophenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid has a molecular weight of 449.46 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-difluorophenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is sourced from PubChem (CID 52945627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).