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

C16H17FN2O — CID 82591029

IUPAC1-(3-fluorophenyl)-3-propan-2-yl-6,7-dihydro-5H-indazol-4-one
SMILESCC(C)c1nn(-c2cccc(F)c2)c2c1C(=O)CCC2
InChIInChI=1S/C16H17FN2O/c1-10(2)16-15-13(7-4-8-14(15)20)19(18-16)12-6-3-5-11(17)9-12/h3,5-6,9-10H,4,7-8H2,1-2H3
InChIKeyROAXEZBXQJHPPZ-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.65
Rot. Bonds2

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

1-(3-fluorophenyl)-3-propan-2-yl-6,7-dihydro-5H-indazol-4-one (PubChem CID 82591029) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-propan-2-yl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-propan-2-yl-6,7-dihydro-5H-indazol-4-one
PubChem CID82591029
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name1-(3-fluorophenyl)-3-propan-2-yl-6,7-dihydro-5H-indazol-4-one
SMILESCC(C)c1nn(-c2cccc(F)c2)c2c1C(=O)CCC2
InChIInChI=1S/C16H17FN2O/c1-10(2)16-15-13(7-4-8-14(15)20)19(18-16)12-6-3-5-11(17)9-12/h3,5-6,9-10H,4,7-8H2,1-2H3
InChIKeyROAXEZBXQJHPPZ-UHFFFAOYSA-N
XLogP3.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-propan-2-yl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(3-fluorophenyl)-3-propan-2-yl-6,7-dihydro-5H-indazol-4-one (CID 82591029) is 1-(3-fluorophenyl)-3-propan-2-yl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(3-fluorophenyl)-3-propan-2-yl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(3-fluorophenyl)-3-propan-2-yl-6,7-dihydro-5H-indazol-4-one is CC(C)c1nn(-c2cccc(F)c2)c2c1C(=O)CCC2.
What is the InChIKey of 1-(3-fluorophenyl)-3-propan-2-yl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is ROAXEZBXQJHPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O/c1-10(2)16-15-13(7-4-8-14(15)20)19(18-16)12-6-3-5-11(17)9-12/h3,5-6,9-10H,4,7-8H2,1-2H3.
What are the key properties of 1-(3-fluorophenyl)-3-propan-2-yl-6,7-dihydro-5H-indazol-4-one?
1-(3-fluorophenyl)-3-propan-2-yl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 272.32 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-propan-2-yl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 82591029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).