4-(2-pyrazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid

C13H12F3N3O2 — CID 62711712

IUPAC4-(2-pyrazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NCCn2cccn2)cc1C(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)11-8-9(2-3-10(11)12(20)21)17-5-7-19-6-1-4-18-19/h1-4,6,8,17H,5,7H2,(H,20,21)
InChIKeyYYRCOWLSXYFFAZ-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.71
Rot. Bonds5

About 4-(2-pyrazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid

4-(2-pyrazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid (PubChem CID 62711712) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 4-(2-pyrazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-pyrazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid
PubChem CID62711712
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name4-(2-pyrazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NCCn2cccn2)cc1C(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)11-8-9(2-3-10(11)12(20)21)17-5-7-19-6-1-4-18-19/h1-4,6,8,17H,5,7H2,(H,20,21)
InChIKeyYYRCOWLSXYFFAZ-UHFFFAOYSA-N
XLogP2.71
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(2-pyrazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-4-(2-pyrazol-1-ylethylamino)benzoic acid
CID 107281839
4-(2-imidazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709977
4-nitro-N-(2-pyrazol-1-ylethyl)-3-(trifluoromethyl)aniline
CID 61463010
4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709766
4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62710278
4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid
CID 63962749
3-chloro-4-methyl-N-(2-pyrazol-1-ylethyl)aniline
CID 61491572
4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid
CID 113465202
6-(2-pyrazol-1-ylethylamino)pyridazine-3-carboxylic acid
CID 54951300
4-(2-sulfamoylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62711833
4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid
CID 63963605
4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709477

Frequently Asked Questions

What is the IUPAC name of 4-(2-pyrazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(2-pyrazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid (CID 62711712) is 4-(2-pyrazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(2-pyrazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(2-pyrazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(NCCn2cccn2)cc1C(F)(F)F.
What is the InChIKey of 4-(2-pyrazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid?
The InChIKey is YYRCOWLSXYFFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c14-13(15,16)11-8-9(2-3-10(11)12(20)21)17-5-7-19-6-1-4-18-19/h1-4,6,8,17H,5,7H2,(H,20,21).
What are the key properties of 4-(2-pyrazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid?
4-(2-pyrazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid has a molecular weight of 299.25 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyrazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 62711712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).