2-[benzyl(trifluoromethyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid

C17H12F3N3O4 — CID 68838861

IUPAC2-[benzyl(trifluoromethyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid
SMILESO=C(O)c1cccc2c(=O)n(C(=O)N(Cc3ccccc3)C(F)(F)F)[nH]c12
InChIInChI=1S/C17H12F3N3O4/c18-17(19,20)22(9-10-5-2-1-3-6-10)16(27)23-14(24)11-7-4-8-12(15(25)26)13(11)21-23/h1-8,21H,9H2,(H,25,26)
InChIKeyWESYSSOUYMELIR-UHFFFAOYSA-N
MW379.29 g/mol
LogP3.02
Rot. Bonds3

About 2-[benzyl(trifluoromethyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid

2-[benzyl(trifluoromethyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid (PubChem CID 68838861) has the molecular formula C17H12F3N3O4 and a molecular weight of 379.29 g/mol. Its IUPAC name is 2-[benzyl(trifluoromethyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid.

Molecular Properties

Compound Name2-[benzyl(trifluoromethyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid
PubChem CID68838861
Molecular FormulaC17H12F3N3O4
Molecular Weight379.29 g/mol
Exact Mass379.08
IUPAC Name2-[benzyl(trifluoromethyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid
SMILESO=C(O)c1cccc2c(=O)n(C(=O)N(Cc3ccccc3)C(F)(F)F)[nH]c12
InChIInChI=1S/C17H12F3N3O4/c18-17(19,20)22(9-10-5-2-1-3-6-10)16(27)23-14(24)11-7-4-8-12(15(25)26)13(11)21-23/h1-8,21H,9H2,(H,25,26)
InChIKeyWESYSSOUYMELIR-UHFFFAOYSA-N
XLogP3.02
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(trifluoromethyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid?
The IUPAC name of 2-[benzyl(trifluoromethyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid (CID 68838861) is 2-[benzyl(trifluoromethyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid.
What is the SMILES notation for 2-[benzyl(trifluoromethyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid?
The canonical SMILES for 2-[benzyl(trifluoromethyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid is O=C(O)c1cccc2c(=O)n(C(=O)N(Cc3ccccc3)C(F)(F)F)[nH]c12.
What is the InChIKey of 2-[benzyl(trifluoromethyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid?
The InChIKey is WESYSSOUYMELIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4/c18-17(19,20)22(9-10-5-2-1-3-6-10)16(27)23-14(24)11-7-4-8-12(15(25)26)13(11)21-23/h1-8,21H,9H2,(H,25,26).
What are the key properties of 2-[benzyl(trifluoromethyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid?
2-[benzyl(trifluoromethyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid has a molecular weight of 379.29 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(trifluoromethyl)carbamoyl]-3-oxo-1H-indazole-7-carboxylic acid is sourced from PubChem (CID 68838861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).