6-(1,1-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one

C15H17F3N2O — CID 134590040

IUPAC6-(1,1-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
SMILESCC(F)(F)C1(C)CN2CCC(c3cccc(F)c3)N2C1=O
InChIInChI=1S/C15H17F3N2O/c1-14(15(2,17)18)9-19-7-6-12(20(19)13(14)21)10-4-3-5-11(16)8-10/h3-5,8,12H,6-7,9H2,1-2H3
InChIKeyAQKRXZREFZASCF-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.99
Rot. Bonds2

About 6-(1,1-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one

6-(1,1-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (PubChem CID 134590040) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one.

Molecular Properties

Compound Name6-(1,1-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
PubChem CID134590040
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name6-(1,1-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
SMILESCC(F)(F)C1(C)CN2CCC(c3cccc(F)c3)N2C1=O
InChIInChI=1S/C15H17F3N2O/c1-14(15(2,17)18)9-19-7-6-12(20(19)13(14)21)10-4-3-5-11(16)8-10/h3-5,8,12H,6-7,9H2,1-2H3
InChIKeyAQKRXZREFZASCF-UHFFFAOYSA-N
XLogP2.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The IUPAC name of 6-(1,1-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (CID 134590040) is 6-(1,1-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one.
What is the SMILES notation for 6-(1,1-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The canonical SMILES for 6-(1,1-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one is CC(F)(F)C1(C)CN2CCC(c3cccc(F)c3)N2C1=O.
What is the InChIKey of 6-(1,1-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The InChIKey is AQKRXZREFZASCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-14(15(2,17)18)9-19-7-6-12(20(19)13(14)21)10-4-3-5-11(16)8-10/h3-5,8,12H,6-7,9H2,1-2H3.
What are the key properties of 6-(1,1-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
6-(1,1-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one has a molecular weight of 298.31 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one is sourced from PubChem (CID 134590040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).