3-butyl-1-(2-fluorophenyl)-6,7-dihydro-5H-indazol-4-one

C17H19FN2O — CID 4988994

IUPAC3-butyl-1-(2-fluorophenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCCCCc1nn(-c2ccccc2F)c2c1C(=O)CCC2
InChIInChI=1S/C17H19FN2O/c1-2-3-8-13-17-15(10-6-11-16(17)21)20(19-13)14-9-5-4-7-12(14)18/h4-5,7,9H,2-3,6,8,10-11H2,1H3
InChIKeyOHMJNNWYRNZPPL-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.87
Rot. Bonds4

About 3-butyl-1-(2-fluorophenyl)-6,7-dihydro-5H-indazol-4-one

3-butyl-1-(2-fluorophenyl)-6,7-dihydro-5H-indazol-4-one (PubChem CID 4988994) has the molecular formula C17H19FN2O and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-butyl-1-(2-fluorophenyl)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name3-butyl-1-(2-fluorophenyl)-6,7-dihydro-5H-indazol-4-one
PubChem CID4988994
Molecular FormulaC17H19FN2O
Molecular Weight286.35 g/mol
Exact Mass286.15
IUPAC Name3-butyl-1-(2-fluorophenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCCCCc1nn(-c2ccccc2F)c2c1C(=O)CCC2
InChIInChI=1S/C17H19FN2O/c1-2-3-8-13-17-15(10-6-11-16(17)21)20(19-13)14-9-5-4-7-12(14)18/h4-5,7,9H,2-3,6,8,10-11H2,1H3
InChIKeyOHMJNNWYRNZPPL-UHFFFAOYSA-N
XLogP3.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(2-fluorophenyl)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 3-butyl-1-(2-fluorophenyl)-6,7-dihydro-5H-indazol-4-one (CID 4988994) is 3-butyl-1-(2-fluorophenyl)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 3-butyl-1-(2-fluorophenyl)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 3-butyl-1-(2-fluorophenyl)-6,7-dihydro-5H-indazol-4-one is CCCCc1nn(-c2ccccc2F)c2c1C(=O)CCC2.
What is the InChIKey of 3-butyl-1-(2-fluorophenyl)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is OHMJNNWYRNZPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O/c1-2-3-8-13-17-15(10-6-11-16(17)21)20(19-13)14-9-5-4-7-12(14)18/h4-5,7,9H,2-3,6,8,10-11H2,1H3.
What are the key properties of 3-butyl-1-(2-fluorophenyl)-6,7-dihydro-5H-indazol-4-one?
3-butyl-1-(2-fluorophenyl)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 286.35 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(2-fluorophenyl)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 4988994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).