3-oxo-2-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-indazole-7-carboxylic acid

C17H12F3N3O4 — CID 11485772

IUPAC3-oxo-2-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-indazole-7-carboxylic acid
SMILESO=C(O)c1cccc2c(=O)n(C(=O)NCc3ccccc3C(F)(F)F)[nH]c12
InChIInChI=1S/C17H12F3N3O4/c18-17(19,20)12-7-2-1-4-9(12)8-21-16(27)23-14(24)10-5-3-6-11(15(25)26)13(10)22-23/h1-7,22H,8H2,(H,21,27)(H,25,26)
InChIKeySHQARDVNENTZLC-UHFFFAOYSA-N
MW379.29 g/mol
LogP2.80
Rot. Bonds3

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

3-oxo-2-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-indazole-7-carboxylic acid (PubChem CID 11485772) has the molecular formula C17H12F3N3O4 and a molecular weight of 379.29 g/mol. Its IUPAC name is 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-indazole-7-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-indazole-7-carboxylic acid
PubChem CID11485772
Molecular FormulaC17H12F3N3O4
Molecular Weight379.29 g/mol
Exact Mass379.08
IUPAC Name3-oxo-2-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-indazole-7-carboxylic acid
SMILESO=C(O)c1cccc2c(=O)n(C(=O)NCc3ccccc3C(F)(F)F)[nH]c12
InChIInChI=1S/C17H12F3N3O4/c18-17(19,20)12-7-2-1-4-9(12)8-21-16(27)23-14(24)10-5-3-6-11(15(25)26)13(10)22-23/h1-7,22H,8H2,(H,21,27)(H,25,26)
InChIKeySHQARDVNENTZLC-UHFFFAOYSA-N
XLogP2.80
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-indazole-7-carboxylic acid?
The IUPAC name of 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-indazole-7-carboxylic acid (CID 11485772) is 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-indazole-7-carboxylic acid.
What is the SMILES notation for 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-indazole-7-carboxylic acid?
The canonical SMILES for 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-indazole-7-carboxylic acid is O=C(O)c1cccc2c(=O)n(C(=O)NCc3ccccc3C(F)(F)F)[nH]c12.
What is the InChIKey of 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-indazole-7-carboxylic acid?
The InChIKey is SHQARDVNENTZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4/c18-17(19,20)12-7-2-1-4-9(12)8-21-16(27)23-14(24)10-5-3-6-11(15(25)26)13(10)22-23/h1-7,22H,8H2,(H,21,27)(H,25,26).
What are the key properties of 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-indazole-7-carboxylic acid?
3-oxo-2-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-indazole-7-carboxylic acid has a molecular weight of 379.29 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1H-indazole-7-carboxylic acid is sourced from PubChem (CID 11485772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).