2-[[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]amino]-6-methylpyridine-3-carboxylic acid

C24H21FN4O2 — CID 11486858

IUPAC2-[[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]amino]-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C)c(-n2nc(-c3ccc(F)cc3)cc2Nc2nc(C)ccc2C(=O)O)c1
InChIInChI=1S/C24H21FN4O2/c1-14-4-5-15(2)21(12-14)29-22(13-20(28-29)17-7-9-18(25)10-8-17)27-23-19(24(30)31)11-6-16(3)26-23/h4-13H,1-3H3,(H,26,27)(H,30,31)
InChIKeyWHTKWCUQYPQOGH-UHFFFAOYSA-N
MW416.46 g/mol
LogP5.44
Rot. Bonds5

About 2-[[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]amino]-6-methylpyridine-3-carboxylic acid

2-[[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]amino]-6-methylpyridine-3-carboxylic acid (PubChem CID 11486858) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-[[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]amino]-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]amino]-6-methylpyridine-3-carboxylic acid
PubChem CID11486858
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name2-[[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]amino]-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C)c(-n2nc(-c3ccc(F)cc3)cc2Nc2nc(C)ccc2C(=O)O)c1
InChIInChI=1S/C24H21FN4O2/c1-14-4-5-15(2)21(12-14)29-22(13-20(28-29)17-7-9-18(25)10-8-17)27-23-19(24(30)31)11-6-16(3)26-23/h4-13H,1-3H3,(H,26,27)(H,30,31)
InChIKeyWHTKWCUQYPQOGH-UHFFFAOYSA-N
XLogP5.44
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]amino]-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 2-[[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]amino]-6-methylpyridine-3-carboxylic acid (CID 11486858) is 2-[[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]amino]-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]amino]-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]amino]-6-methylpyridine-3-carboxylic acid is Cc1ccc(C)c(-n2nc(-c3ccc(F)cc3)cc2Nc2nc(C)ccc2C(=O)O)c1.
What is the InChIKey of 2-[[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]amino]-6-methylpyridine-3-carboxylic acid?
The InChIKey is WHTKWCUQYPQOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2/c1-14-4-5-15(2)21(12-14)29-22(13-20(28-29)17-7-9-18(25)10-8-17)27-23-19(24(30)31)11-6-16(3)26-23/h4-13H,1-3H3,(H,26,27)(H,30,31).
What are the key properties of 2-[[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]amino]-6-methylpyridine-3-carboxylic acid?
2-[[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]amino]-6-methylpyridine-3-carboxylic acid has a molecular weight of 416.46 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]amino]-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 11486858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).