2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid

C22H22F3N3O3 — CID 10252284

IUPAC2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2cc(CCC(F)(F)F)nn2-c2c(C)cccc2C)c(C(=O)O)c1
InChIInChI=1S/C22H22F3N3O3/c1-13-5-4-6-14(2)20(13)28-19(11-15(27-28)9-10-22(23,24)25)26-18-8-7-16(31-3)12-17(18)21(29)30/h4-8,11-12,26H,9-10H2,1-3H3,(H,29,30)
InChIKeyRYCVKUCWFFFSJE-UHFFFAOYSA-N
MW433.43 g/mol
LogP5.43
Rot. Bonds7

About 2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid

2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (PubChem CID 10252284) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
PubChem CID10252284
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2cc(CCC(F)(F)F)nn2-c2c(C)cccc2C)c(C(=O)O)c1
InChIInChI=1S/C22H22F3N3O3/c1-13-5-4-6-14(2)20(13)28-19(11-15(27-28)9-10-22(23,24)25)26-18-8-7-16(31-3)12-17(18)21(29)30/h4-8,11-12,26H,9-10H2,1-3H3,(H,29,30)
InChIKeyRYCVKUCWFFFSJE-UHFFFAOYSA-N
XLogP5.43
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 55.43
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-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-3-methoxybenzoic acid
CID 151391979
2-[[3-tert-butyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 10069159
5-methoxy-2-[[1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69276897
5-methoxy-2-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69277760
2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 154060061
2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-methoxyphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid
CID 71211665
5-methoxy-2-[[3-(4-methylphenyl)-1-pyridin-2-ylpyrazol-5-yl]amino]benzoic acid
CID 71211731
2-[[3-tert-butyl-1-(2-methylsulfanylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 10409368
5-methoxy-2-[(3-methyl-1,4-diphenylpyrazol-5-yl)amino]benzoic acid
CID 69276977
5-methoxy-2-(2-methyl-5-nitroanilino)benzoic acid
CID 18505064
2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-5-methoxybenzamide
CID 91314115
2-[[1-(5-fluoro-2-methylphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 154060049

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The IUPAC name of 2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (CID 10252284) is 2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is COc1ccc(Nc2cc(CCC(F)(F)F)nn2-c2c(C)cccc2C)c(C(=O)O)c1.
What is the InChIKey of 2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The InChIKey is RYCVKUCWFFFSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-13-5-4-6-14(2)20(13)28-19(11-15(27-28)9-10-22(23,24)25)26-18-8-7-16(31-3)12-17(18)21(29)30/h4-8,11-12,26H,9-10H2,1-3H3,(H,29,30).
What are the key properties of 2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid has a molecular weight of 433.43 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is sourced from PubChem (CID 10252284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).