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

C22H22F3N3O3 — CID 151391979

IUPAC2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-3-methoxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1Nc1cc(CCC(F)(F)F)nn1-c1c(C)cccc1C
InChIInChI=1S/C22H22F3N3O3/c1-13-6-4-7-14(2)20(13)28-18(12-15(27-28)10-11-22(23,24)25)26-19-16(21(29)30)8-5-9-17(19)31-3/h4-9,12,26H,10-11H2,1-3H3,(H,29,30)
InChIKeyOUQHFXYZINHUSZ-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]-3-methoxybenzoic acid

2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-3-methoxybenzoic acid (PubChem CID 151391979) 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]-3-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-3-methoxybenzoic acid
PubChem CID151391979
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]-3-methoxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1Nc1cc(CCC(F)(F)F)nn1-c1c(C)cccc1C
InChIInChI=1S/C22H22F3N3O3/c1-13-6-4-7-14(2)20(13)28-18(12-15(27-28)10-11-22(23,24)25)26-19-16(21(29)30)8-5-9-17(19)31-3/h4-9,12,26H,10-11H2,1-3H3,(H,29,30)
InChIKeyOUQHFXYZINHUSZ-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

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Related Compounds

2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 10252284
2-[[1-(2-methoxy-6-methylphenyl)-3-prop-1-enylpyrazol-5-yl]amino]pyridine-3-carboxylic acid
CID 68862304
2-[[2-(3-fluoro-2-methylphenyl)-5-methylpyrazol-3-yl]amino]-3-methylbenzoic acid
CID 67171523
2-[[3-tert-butyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 10069159
3-methoxy-2-(2,2,2-trichloroethoxycarbonylamino)benzoic acid
CID 22046696
2-(4-methoxyanilino)-3-methylbenzoic acid
CID 174942223
2-[(2-benzylbenzoyl)amino]-3-methoxybenzoic acid
CID 139785553
5-butyl-1-(2,6-dimethylphenyl)pyrazole-4-carboxylic acid
CID 82361240
1-(2,6-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82081789
2-(4-fluoroanilino)-3-methylbenzoic acid
CID 174940932
2-methyl-6-(2,2,2-trifluoroethoxy)benzoic acid
CID 154815056
calcium bis(2-carboxy-6-methoxyphenolate)
CID 158722601

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-3-methoxybenzoic acid?
The IUPAC name of 2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-3-methoxybenzoic acid (CID 151391979) is 2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-3-methoxybenzoic acid.
What is the SMILES notation for 2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-3-methoxybenzoic acid?
The canonical SMILES for 2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-3-methoxybenzoic acid is COc1cccc(C(=O)O)c1Nc1cc(CCC(F)(F)F)nn1-c1c(C)cccc1C.
What is the InChIKey of 2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-3-methoxybenzoic acid?
The InChIKey is OUQHFXYZINHUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-13-6-4-7-14(2)20(13)28-18(12-15(27-28)10-11-22(23,24)25)26-19-16(21(29)30)8-5-9-17(19)31-3/h4-9,12,26H,10-11H2,1-3H3,(H,29,30).
What are the key properties of 2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-3-methoxybenzoic acid?
2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-3-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]-3-methoxybenzoic acid is sourced from PubChem (CID 151391979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).