3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid

C13H12F3N3O2 — CID 115111374

IUPAC3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESCN(C)c1ccc(C(F)(F)F)c(-c2cc(C(=O)O)[nH]n2)c1
InChIInChI=1S/C13H12F3N3O2/c1-19(2)7-3-4-9(13(14,15)16)8(5-7)10-6-11(12(20)21)18-17-10/h3-6H,1-2H3,(H,17,18)(H,20,21)
InChIKeySCFOPKRAAKYARM-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.86
Rot. Bonds3

About 3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid

3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 115111374) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID115111374
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESCN(C)c1ccc(C(F)(F)F)c(-c2cc(C(=O)O)[nH]n2)c1
InChIInChI=1S/C13H12F3N3O2/c1-19(2)7-3-4-9(13(14,15)16)8(5-7)10-6-11(12(20)21)18-17-10/h3-6H,1-2H3,(H,17,18)(H,20,21)
InChIKeySCFOPKRAAKYARM-UHFFFAOYSA-N
XLogP2.86
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 115111366
3-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 115003437
3-(5-carboxy-2,3-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117404379
3-[2-(dimethylamino)-3,6-difluorophenyl]-1H-pyrazole-5-carboxylic acid
CID 115111350
3-(2-fluoro-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 83395825
3-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117438355
3-(2-carboxy-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117378288
3-amino-2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]propanoic acid
CID 117116272
3-[2-[carbamoyl(methyl)amino]phenyl]-1H-pyrazole-5-carboxylic acid
CID 117404430
3-(5-fluoro-2-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117383381
3-(2-chloro-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592198
3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 137013113

Frequently Asked Questions

What is the IUPAC name of 3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid (CID 115111374) is 3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid is CN(C)c1ccc(C(F)(F)F)c(-c2cc(C(=O)O)[nH]n2)c1.
What is the InChIKey of 3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is SCFOPKRAAKYARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-19(2)7-3-4-9(13(14,15)16)8(5-7)10-6-11(12(20)21)18-17-10/h3-6H,1-2H3,(H,17,18)(H,20,21).
What are the key properties of 3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 299.25 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 115111374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).