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

C23H23FN2O — CID 3424070

IUPAC3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one
SMILESCCCCc1c2c(nn1-c1ccccc1F)CC(c1ccccc1)CC2=O
InChIInChI=1S/C23H23FN2O/c1-2-3-12-21-23-19(25-26(21)20-13-8-7-11-18(20)24)14-17(15-22(23)27)16-9-5-4-6-10-16/h4-11,13,17H,2-3,12,14-15H2,1H3
InChIKeyITAJQJKXYGQVGN-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.27
Rot. Bonds5

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

3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 3424070) has the molecular formula C23H23FN2O and a molecular weight of 362.45 g/mol. Its IUPAC name is 3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one
PubChem CID3424070
Molecular FormulaC23H23FN2O
Molecular Weight362.45 g/mol
Exact Mass362.18
IUPAC Name3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one
SMILESCCCCc1c2c(nn1-c1ccccc1F)CC(c1ccccc1)CC2=O
InChIInChI=1S/C23H23FN2O/c1-2-3-12-21-23-19(25-26(21)20-13-8-7-11-18(20)24)14-17(15-22(23)27)16-9-5-4-6-10-16/h4-11,13,17H,2-3,12,14-15H2,1H3
InChIKeyITAJQJKXYGQVGN-UHFFFAOYSA-N
XLogP5.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one (CID 3424070) is 3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one is CCCCc1c2c(nn1-c1ccccc1F)CC(c1ccccc1)CC2=O.
What is the InChIKey of 3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is ITAJQJKXYGQVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O/c1-2-3-12-21-23-19(25-26(21)20-13-8-7-11-18(20)24)14-17(15-22(23)27)16-9-5-4-6-10-16/h4-11,13,17H,2-3,12,14-15H2,1H3.
What are the key properties of 3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one?
3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 362.45 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 3424070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).