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

C17H19FN2O — CID 82590841

IUPAC1-tert-butyl-3-(3-fluorophenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCC(C)(C)n1nc(-c2cccc(F)c2)c2c1CCCC2=O
InChIInChI=1S/C17H19FN2O/c1-17(2,3)20-13-8-5-9-14(21)15(13)16(19-20)11-6-4-7-12(18)10-11/h4,6-7,10H,5,8-9H2,1-3H3
InChIKeyIBHVAGSJEVTCRD-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.96
Rot. Bonds1

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

1-tert-butyl-3-(3-fluorophenyl)-6,7-dihydro-5H-indazol-4-one (PubChem CID 82590841) has the molecular formula C17H19FN2O and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-fluorophenyl)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-tert-butyl-3-(3-fluorophenyl)-6,7-dihydro-5H-indazol-4-one
PubChem CID82590841
Molecular FormulaC17H19FN2O
Molecular Weight286.35 g/mol
Exact Mass286.15
IUPAC Name1-tert-butyl-3-(3-fluorophenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCC(C)(C)n1nc(-c2cccc(F)c2)c2c1CCCC2=O
InChIInChI=1S/C17H19FN2O/c1-17(2,3)20-13-8-5-9-14(21)15(13)16(19-20)11-6-4-7-12(18)10-11/h4,6-7,10H,5,8-9H2,1-3H3
InChIKeyIBHVAGSJEVTCRD-UHFFFAOYSA-N
XLogP3.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-fluorophenyl)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-tert-butyl-3-(3-fluorophenyl)-6,7-dihydro-5H-indazol-4-one (CID 82590841) is 1-tert-butyl-3-(3-fluorophenyl)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-tert-butyl-3-(3-fluorophenyl)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-tert-butyl-3-(3-fluorophenyl)-6,7-dihydro-5H-indazol-4-one is CC(C)(C)n1nc(-c2cccc(F)c2)c2c1CCCC2=O.
What is the InChIKey of 1-tert-butyl-3-(3-fluorophenyl)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is IBHVAGSJEVTCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O/c1-17(2,3)20-13-8-5-9-14(21)15(13)16(19-20)11-6-4-7-12(18)10-11/h4,6-7,10H,5,8-9H2,1-3H3.
What are the key properties of 1-tert-butyl-3-(3-fluorophenyl)-6,7-dihydro-5H-indazol-4-one?
1-tert-butyl-3-(3-fluorophenyl)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 286.35 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-fluorophenyl)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 82590841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).