3-(3,4-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one

C15H18F2N2O — CID 134589344

IUPAC3-(3,4-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
SMILESCCC1(C)CN2CCC(c3ccc(F)c(F)c3)N2C1=O
InChIInChI=1S/C15H18F2N2O/c1-3-15(2)9-18-7-6-13(19(18)14(15)20)10-4-5-11(16)12(17)8-10/h4-5,8,13H,3,6-7,9H2,1-2H3
InChIKeyMQKCKQRZOYEJND-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.89
Rot. Bonds2

About 3-(3,4-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one

3-(3,4-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (PubChem CID 134589344) has the molecular formula C15H18F2N2O and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
PubChem CID134589344
Molecular FormulaC15H18F2N2O
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-(3,4-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
SMILESCCC1(C)CN2CCC(c3ccc(F)c(F)c3)N2C1=O
InChIInChI=1S/C15H18F2N2O/c1-3-15(2)9-18-7-6-13(19(18)14(15)20)10-4-5-11(16)12(17)8-10/h4-5,8,13H,3,6-7,9H2,1-2H3
InChIKeyMQKCKQRZOYEJND-UHFFFAOYSA-N
XLogP2.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The IUPAC name of 3-(3,4-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (CID 134589344) is 3-(3,4-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one.
What is the SMILES notation for 3-(3,4-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The canonical SMILES for 3-(3,4-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one is CCC1(C)CN2CCC(c3ccc(F)c(F)c3)N2C1=O.
What is the InChIKey of 3-(3,4-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The InChIKey is MQKCKQRZOYEJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O/c1-3-15(2)9-18-7-6-13(19(18)14(15)20)10-4-5-11(16)12(17)8-10/h4-5,8,13H,3,6-7,9H2,1-2H3.
What are the key properties of 3-(3,4-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
3-(3,4-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one has a molecular weight of 280.32 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one is sourced from PubChem (CID 134589344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).