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

C12H9F3N4O2 — CID 89388223

IUPAC1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)O)c1
InChIInChI=1S/C12H9F3N4O2/c13-12(14,15)9-5-8(11(20)21)19(18-9)7-3-1-2-6(4-7)10(16)17/h1-5H,(H3,16,17)(H,20,21)
InChIKeyLNPPIWNSASSOBL-UHFFFAOYSA-N
MW298.22 g/mol
LogP1.87
Rot. Bonds3

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

1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 89388223) has the molecular formula C12H9F3N4O2 and a molecular weight of 298.22 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID89388223
Molecular FormulaC12H9F3N4O2
Molecular Weight298.22 g/mol
Exact Mass298.07
IUPAC Name1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)O)c1
InChIInChI=1S/C12H9F3N4O2/c13-12(14,15)9-5-8(11(20)21)19(18-9)7-3-1-2-6(4-7)10(16)17/h1-5H,(H3,16,17)(H,20,21)
InChIKeyLNPPIWNSASSOBL-UHFFFAOYSA-N
XLogP1.87
TPSA104.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 89388223) is 1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid is [H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)O)c1.
What is the InChIKey of 1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is LNPPIWNSASSOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O2/c13-12(14,15)9-5-8(11(20)21)19(18-9)7-3-1-2-6(4-7)10(16)17/h1-5H,(H3,16,17)(H,20,21).
What are the key properties of 1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 298.22 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 89388223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).