2-cyclopropyl-3-oxo-5-(trifluoromethyl)-1H-indazole-7-carboxylic acid

C12H9F3N2O3 — CID 168719671

IUPAC2-cyclopropyl-3-oxo-5-(trifluoromethyl)-1H-indazole-7-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)cc2c(=O)n(C3CC3)[nH]c12
InChIInChI=1S/C12H9F3N2O3/c13-12(14,15)5-3-7-9(8(4-5)11(19)20)16-17(10(7)18)6-1-2-6/h3-4,6,16H,1-2H2,(H,19,20)
InChIKeyAJBOAUIFKTVRIH-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.38
Rot. Bonds2

About 2-cyclopropyl-3-oxo-5-(trifluoromethyl)-1H-indazole-7-carboxylic acid

2-cyclopropyl-3-oxo-5-(trifluoromethyl)-1H-indazole-7-carboxylic acid (PubChem CID 168719671) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 2-cyclopropyl-3-oxo-5-(trifluoromethyl)-1H-indazole-7-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-oxo-5-(trifluoromethyl)-1H-indazole-7-carboxylic acid
PubChem CID168719671
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name2-cyclopropyl-3-oxo-5-(trifluoromethyl)-1H-indazole-7-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)cc2c(=O)n(C3CC3)[nH]c12
InChIInChI=1S/C12H9F3N2O3/c13-12(14,15)5-3-7-9(8(4-5)11(19)20)16-17(10(7)18)6-1-2-6/h3-4,6,16H,1-2H2,(H,19,20)
InChIKeyAJBOAUIFKTVRIH-UHFFFAOYSA-N
XLogP2.38
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 67048350
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CID 58710834
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CID 67491524
CID 67491524
CID 68840390
CID 68840390
CID 83446919
CID 83446919
CID 118166467
CID 118166467
CID 154939452
CID 154939452
CID 105445658
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CID 105445659
CID 105445659

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-oxo-5-(trifluoromethyl)-1H-indazole-7-carboxylic acid?
The IUPAC name of 2-cyclopropyl-3-oxo-5-(trifluoromethyl)-1H-indazole-7-carboxylic acid (CID 168719671) is 2-cyclopropyl-3-oxo-5-(trifluoromethyl)-1H-indazole-7-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-3-oxo-5-(trifluoromethyl)-1H-indazole-7-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-3-oxo-5-(trifluoromethyl)-1H-indazole-7-carboxylic acid is O=C(O)c1cc(C(F)(F)F)cc2c(=O)n(C3CC3)[nH]c12.
What is the InChIKey of 2-cyclopropyl-3-oxo-5-(trifluoromethyl)-1H-indazole-7-carboxylic acid?
The InChIKey is AJBOAUIFKTVRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c13-12(14,15)5-3-7-9(8(4-5)11(19)20)16-17(10(7)18)6-1-2-6/h3-4,6,16H,1-2H2,(H,19,20).
What are the key properties of 2-cyclopropyl-3-oxo-5-(trifluoromethyl)-1H-indazole-7-carboxylic acid?
2-cyclopropyl-3-oxo-5-(trifluoromethyl)-1H-indazole-7-carboxylic acid has a molecular weight of 286.21 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-oxo-5-(trifluoromethyl)-1H-indazole-7-carboxylic acid is sourced from PubChem (CID 168719671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).