1-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C14H9F3N4O2S — CID 1491790

IUPAC1-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESNc1cccc(-c2csc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C14H9F3N4O2S/c15-14(16,17)11-9(12(22)23)5-19-21(11)13-20-10(6-24-13)7-2-1-3-8(18)4-7/h1-6H,18H2,(H,22,23)
InChIKeyFQZJHQCZWNEAFQ-UHFFFAOYSA-N
MW354.31 g/mol
LogP3.30
Rot. Bonds3

About 1-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 1491790) has the molecular formula C14H9F3N4O2S and a molecular weight of 354.31 g/mol. Its IUPAC name is 1-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID1491790
Molecular FormulaC14H9F3N4O2S
Molecular Weight354.31 g/mol
Exact Mass354.04
IUPAC Name1-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESNc1cccc(-c2csc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C14H9F3N4O2S/c15-14(16,17)11-9(12(22)23)5-19-21(11)13-20-10(6-24-13)7-2-1-3-8(18)4-7/h1-6H,18H2,(H,22,23)
InChIKeyFQZJHQCZWNEAFQ-UHFFFAOYSA-N
XLogP3.30
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 1472670
1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 1482625
1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 1482626
N-(3-Hydroxypropyl)-5-methyl-1-(4-(3-(trifluoromethyl)phenyl)thiazol-2-yl)-1H-pyrazole-4-carboxamide
CID 9953357
5-methyl-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylic Acid
CID 10269473
ethyl 1-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1472667
ethyl 1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1472845
ethyl 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1482614
methyl 5-amino-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate
CID 3768908
1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 1482612
1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 1486736
ethyl 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1482619

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 1491790) is 1-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Nc1cccc(-c2csc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.
What is the InChIKey of 1-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is FQZJHQCZWNEAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O2S/c15-14(16,17)11-9(12(22)23)5-19-21(11)13-20-10(6-24-13)7-2-1-3-8(18)4-7/h1-6H,18H2,(H,22,23).
What are the key properties of 1-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 354.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 1491790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).