4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

C11H8F3N3O2 — CID 68894431

IUPAC4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESNc1cc(C(F)(F)F)nn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H8F3N3O2/c12-11(13,14)8-5-9(15)17(16-8)7-3-1-6(2-4-7)10(18)19/h1-5H,15H2,(H,18,19)
InChIKeyPHPUCFAPNPCBDG-UHFFFAOYSA-N
MW271.20 g/mol
LogP2.17
Rot. Bonds2

About 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 68894431) has the molecular formula C11H8F3N3O2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID68894431
Molecular FormulaC11H8F3N3O2
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC Name4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESNc1cc(C(F)(F)F)nn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H8F3N3O2/c12-11(13,14)8-5-9(15)17(16-8)7-3-1-6(2-4-7)10(18)19/h1-5H,15H2,(H,18,19)
InChIKeyPHPUCFAPNPCBDG-UHFFFAOYSA-N
XLogP2.17
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 693206
4-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)benzoic acid
CID 891860
4-(5-Amino-3-tert-butyl-pyrazol-1-yl)-benzoic acid
CID 974688
N-(1,3-Dimethyl-5-pyrazolyl)anthranilic acid
CID 615796
4-(5-Amino-4-phenyl-1-pyrazolyl)benzoic acid
CID 1302358
4-(5-amino-3-methyl-4-phenyl-1H-pyrazol-1-yl)benzoic acid
CID 2962288
4-(5-Anilino-3-methylpyrazol-1-yl)benzoic acid
CID 2381081
4-(5-amino-4-cyano-1H-pyrazol-1-yl)benzoic acid
CID 2451195
4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid
CID 2780696
4-(5-Amino-3-methyl-pyrazol-1-YL)-benzoic acid hydrochloride
CID 16192567
4-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoic acid
CID 780318
4-(5-p-tolyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoic acid
CID 44427624

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 68894431) is 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is Nc1cc(C(F)(F)F)nn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is PHPUCFAPNPCBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2/c12-11(13,14)8-5-9(15)17(16-8)7-3-1-6(2-4-7)10(18)19/h1-5H,15H2,(H,18,19).
What are the key properties of 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 271.20 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 68894431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).