6,6-diethyl-3-(4-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one

C16H21FN2O — CID 134600445

IUPAC6,6-diethyl-3-(4-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
SMILESCCC1(CC)CN2CCC(c3ccc(F)cc3)N2C1=O
InChIInChI=1S/C16H21FN2O/c1-3-16(4-2)11-18-10-9-14(19(18)15(16)20)12-5-7-13(17)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyQXUFLVNHYMGRCV-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.14
Rot. Bonds3

About 6,6-diethyl-3-(4-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one

6,6-diethyl-3-(4-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (PubChem CID 134600445) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is 6,6-diethyl-3-(4-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one.

Molecular Properties

Compound Name6,6-diethyl-3-(4-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
PubChem CID134600445
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name6,6-diethyl-3-(4-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
SMILESCCC1(CC)CN2CCC(c3ccc(F)cc3)N2C1=O
InChIInChI=1S/C16H21FN2O/c1-3-16(4-2)11-18-10-9-14(19(18)15(16)20)12-5-7-13(17)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyQXUFLVNHYMGRCV-UHFFFAOYSA-N
XLogP3.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6-diethyl-3-(4-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The IUPAC name of 6,6-diethyl-3-(4-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (CID 134600445) is 6,6-diethyl-3-(4-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one.
What is the SMILES notation for 6,6-diethyl-3-(4-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The canonical SMILES for 6,6-diethyl-3-(4-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one is CCC1(CC)CN2CCC(c3ccc(F)cc3)N2C1=O.
What is the InChIKey of 6,6-diethyl-3-(4-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The InChIKey is QXUFLVNHYMGRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-3-16(4-2)11-18-10-9-14(19(18)15(16)20)12-5-7-13(17)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3.
What are the key properties of 6,6-diethyl-3-(4-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
6,6-diethyl-3-(4-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one has a molecular weight of 276.35 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diethyl-3-(4-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one is sourced from PubChem (CID 134600445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).