1-[3-(N'-carboxycarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid

C13H9F3N4O4 — CID 175108225

IUPAC1-[3-(N'-carboxycarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESNC(=NC(=O)O)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)O)c1
InChIInChI=1S/C13H9F3N4O4/c14-13(15,16)9-5-8(11(21)22)20(19-9)7-3-1-2-6(4-7)10(17)18-12(23)24/h1-5H,(H2,17,18)(H,21,22)(H,23,24)
InChIKeyKKXDFGKSGYHYPA-UHFFFAOYSA-N
MW342.23 g/mol
LogP1.97
Rot. Bonds3

About 1-[3-(N'-carboxycarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid

1-[3-(N'-carboxycarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 175108225) has the molecular formula C13H9F3N4O4 and a molecular weight of 342.23 g/mol. Its IUPAC name is 1-[3-(N'-carboxycarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[3-(N'-carboxycarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID175108225
Molecular FormulaC13H9F3N4O4
Molecular Weight342.23 g/mol
Exact Mass342.06
IUPAC Name1-[3-(N'-carboxycarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESNC(=NC(=O)O)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)O)c1
InChIInChI=1S/C13H9F3N4O4/c14-13(15,16)9-5-8(11(21)22)20(19-9)7-3-1-2-6(4-7)10(17)18-12(23)24/h1-5H,(H2,17,18)(H,21,22)(H,23,24)
InChIKeyKKXDFGKSGYHYPA-UHFFFAOYSA-N
XLogP1.97
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 51.97
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-(N'-carboxycarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-[3-(N'-carboxycarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 175108225) is 1-[3-(N'-carboxycarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[3-(N'-carboxycarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-[3-(N'-carboxycarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid is NC(=NC(=O)O)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)O)c1.
What is the InChIKey of 1-[3-(N'-carboxycarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is KKXDFGKSGYHYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O4/c14-13(15,16)9-5-8(11(21)22)20(19-9)7-3-1-2-6(4-7)10(17)18-12(23)24/h1-5H,(H2,17,18)(H,21,22)(H,23,24).
What are the key properties of 1-[3-(N'-carboxycarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
1-[3-(N'-carboxycarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 342.23 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N'-carboxycarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 175108225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).