3-(difluoromethyl)-7,7-difluoro-1-(2-oxopropyl)-5,6-dihydroindazol-4-one

C11H10F4N2O2 — CID 90162718

IUPAC3-(difluoromethyl)-7,7-difluoro-1-(2-oxopropyl)-5,6-dihydroindazol-4-one
SMILESCC(=O)Cn1nc(C(F)F)c2c1C(F)(F)CCC2=O
InChIInChI=1S/C11H10F4N2O2/c1-5(18)4-17-9-7(8(16-17)10(12)13)6(19)2-3-11(9,14)15/h10H,2-4H2,1H3
InChIKeyZFMPWVBNOFYJFP-UHFFFAOYSA-N
MW278.20 g/mol
LogP2.48
Rot. Bonds3

About 3-(difluoromethyl)-7,7-difluoro-1-(2-oxopropyl)-5,6-dihydroindazol-4-one

3-(difluoromethyl)-7,7-difluoro-1-(2-oxopropyl)-5,6-dihydroindazol-4-one (PubChem CID 90162718) has the molecular formula C11H10F4N2O2 and a molecular weight of 278.20 g/mol. Its IUPAC name is 3-(difluoromethyl)-7,7-difluoro-1-(2-oxopropyl)-5,6-dihydroindazol-4-one.

Molecular Properties

Compound Name3-(difluoromethyl)-7,7-difluoro-1-(2-oxopropyl)-5,6-dihydroindazol-4-one
PubChem CID90162718
Molecular FormulaC11H10F4N2O2
Molecular Weight278.20 g/mol
Exact Mass278.07
IUPAC Name3-(difluoromethyl)-7,7-difluoro-1-(2-oxopropyl)-5,6-dihydroindazol-4-one
SMILESCC(=O)Cn1nc(C(F)F)c2c1C(F)(F)CCC2=O
InChIInChI=1S/C11H10F4N2O2/c1-5(18)4-17-9-7(8(16-17)10(12)13)6(19)2-3-11(9,14)15/h10H,2-4H2,1H3
InChIKeyZFMPWVBNOFYJFP-UHFFFAOYSA-N
XLogP2.48
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-7,7-difluoro-1-(2-oxopropyl)-5,6-dihydroindazol-4-one?
The IUPAC name of 3-(difluoromethyl)-7,7-difluoro-1-(2-oxopropyl)-5,6-dihydroindazol-4-one (CID 90162718) is 3-(difluoromethyl)-7,7-difluoro-1-(2-oxopropyl)-5,6-dihydroindazol-4-one.
What is the SMILES notation for 3-(difluoromethyl)-7,7-difluoro-1-(2-oxopropyl)-5,6-dihydroindazol-4-one?
The canonical SMILES for 3-(difluoromethyl)-7,7-difluoro-1-(2-oxopropyl)-5,6-dihydroindazol-4-one is CC(=O)Cn1nc(C(F)F)c2c1C(F)(F)CCC2=O.
What is the InChIKey of 3-(difluoromethyl)-7,7-difluoro-1-(2-oxopropyl)-5,6-dihydroindazol-4-one?
The InChIKey is ZFMPWVBNOFYJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4N2O2/c1-5(18)4-17-9-7(8(16-17)10(12)13)6(19)2-3-11(9,14)15/h10H,2-4H2,1H3.
What are the key properties of 3-(difluoromethyl)-7,7-difluoro-1-(2-oxopropyl)-5,6-dihydroindazol-4-one?
3-(difluoromethyl)-7,7-difluoro-1-(2-oxopropyl)-5,6-dihydroindazol-4-one has a molecular weight of 278.20 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-7,7-difluoro-1-(2-oxopropyl)-5,6-dihydroindazol-4-one is sourced from PubChem (CID 90162718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).