3-(4-fluorophenyl)-1,3a,5,6,7,7a-hexahydroindazol-4-one

C13H13FN2O — CID 170908408

IUPAC3-(4-fluorophenyl)-1,3a,5,6,7,7a-hexahydroindazol-4-one
SMILESO=C1CCCC2NN=C(c3ccc(F)cc3)C12
InChIInChI=1S/C13H13FN2O/c14-9-6-4-8(5-7-9)13-12-10(15-16-13)2-1-3-11(12)17/h4-7,10,12,15H,1-3H2
InChIKeyJIPRBNQKEIWCKX-UHFFFAOYSA-N
MW232.26 g/mol
LogP1.87
Rot. Bonds1

About 3-(4-fluorophenyl)-1,3a,5,6,7,7a-hexahydroindazol-4-one

3-(4-fluorophenyl)-1,3a,5,6,7,7a-hexahydroindazol-4-one (PubChem CID 170908408) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1,3a,5,6,7,7a-hexahydroindazol-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1,3a,5,6,7,7a-hexahydroindazol-4-one
PubChem CID170908408
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name3-(4-fluorophenyl)-1,3a,5,6,7,7a-hexahydroindazol-4-one
SMILESO=C1CCCC2NN=C(c3ccc(F)cc3)C12
InChIInChI=1S/C13H13FN2O/c14-9-6-4-8(5-7-9)13-12-10(15-16-13)2-1-3-11(12)17/h4-7,10,12,15H,1-3H2
InChIKeyJIPRBNQKEIWCKX-UHFFFAOYSA-N
XLogP1.87
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1,3a,5,6,7,7a-hexahydroindazol-4-one?
The IUPAC name of 3-(4-fluorophenyl)-1,3a,5,6,7,7a-hexahydroindazol-4-one (CID 170908408) is 3-(4-fluorophenyl)-1,3a,5,6,7,7a-hexahydroindazol-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1,3a,5,6,7,7a-hexahydroindazol-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-1,3a,5,6,7,7a-hexahydroindazol-4-one is O=C1CCCC2NN=C(c3ccc(F)cc3)C12.
What is the InChIKey of 3-(4-fluorophenyl)-1,3a,5,6,7,7a-hexahydroindazol-4-one?
The InChIKey is JIPRBNQKEIWCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c14-9-6-4-8(5-7-9)13-12-10(15-16-13)2-1-3-11(12)17/h4-7,10,12,15H,1-3H2.
What are the key properties of 3-(4-fluorophenyl)-1,3a,5,6,7,7a-hexahydroindazol-4-one?
3-(4-fluorophenyl)-1,3a,5,6,7,7a-hexahydroindazol-4-one has a molecular weight of 232.26 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1,3a,5,6,7,7a-hexahydroindazol-4-one is sourced from PubChem (CID 170908408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).