1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid

C12H8F3N3O3 — CID 175579436

IUPAC1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESO=CNc1cccc(-n2nc(C(F)(F)F)cc2C(=O)O)c1
InChIInChI=1S/C12H8F3N3O3/c13-12(14,15)10-5-9(11(20)21)18(17-10)8-3-1-2-7(4-8)16-6-19/h1-6H,(H,16,19)(H,20,21)
InChIKeyGWHJTAXXXGZQIR-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.16
Rot. Bonds4

About 1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid

1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 175579436) has the molecular formula C12H8F3N3O3 and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID175579436
Molecular FormulaC12H8F3N3O3
Molecular Weight299.21 g/mol
Exact Mass299.05
IUPAC Name1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESO=CNc1cccc(-n2nc(C(F)(F)F)cc2C(=O)O)c1
InChIInChI=1S/C12H8F3N3O3/c13-12(14,15)10-5-9(11(20)21)18(17-10)8-3-1-2-7(4-8)16-6-19/h1-6H,(H,16,19)(H,20,21)
InChIKeyGWHJTAXXXGZQIR-UHFFFAOYSA-N
XLogP2.16
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 22250323
1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride
CID 89388222
1-[3-(N'-carboxycarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 175108225
N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 175579698
1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 10780621
1-[3-(aminomethyl)phenyl]-N-(3-anilinophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665499
1-[3-(aminomethyl)phenyl]-N-[3-(phenylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665523
1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 11255389
3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 135330951
1-(3-cyanophenyl)-N-(ethylaminomethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 146536076
N-[3-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]formamide
CID 54189949
N-(3-benzoyl-5-fluorophenyl)-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665864

Frequently Asked Questions

What is the IUPAC name of 1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 175579436) is 1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid is O=CNc1cccc(-n2nc(C(F)(F)F)cc2C(=O)O)c1.
What is the InChIKey of 1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is GWHJTAXXXGZQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O3/c13-12(14,15)10-5-9(11(20)21)18(17-10)8-3-1-2-7(4-8)16-6-19/h1-6H,(H,16,19)(H,20,21).
What are the key properties of 1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 299.21 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 175579436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).