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

C16H19FN2O — CID 134589424

IUPAC3-(3-fluorophenyl)-6-methyl-6-prop-2-enyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
SMILESC=CCC1(C)CN2CCC(c3cccc(F)c3)N2C1=O
InChIInChI=1S/C16H19FN2O/c1-3-8-16(2)11-18-9-7-14(19(18)15(16)20)12-5-4-6-13(17)10-12/h3-6,10,14H,1,7-9,11H2,2H3
InChIKeyKODNONQBQYAKIO-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.91
Rot. Bonds3

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

3-(3-fluorophenyl)-6-methyl-6-prop-2-enyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (PubChem CID 134589424) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-6-methyl-6-prop-2-enyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-6-methyl-6-prop-2-enyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
PubChem CID134589424
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Name3-(3-fluorophenyl)-6-methyl-6-prop-2-enyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
SMILESC=CCC1(C)CN2CCC(c3cccc(F)c3)N2C1=O
InChIInChI=1S/C16H19FN2O/c1-3-8-16(2)11-18-9-7-14(19(18)15(16)20)12-5-4-6-13(17)10-12/h3-6,10,14H,1,7-9,11H2,2H3
InChIKeyKODNONQBQYAKIO-UHFFFAOYSA-N
XLogP2.91
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-6-methyl-6-prop-2-enyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The IUPAC name of 3-(3-fluorophenyl)-6-methyl-6-prop-2-enyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (CID 134589424) is 3-(3-fluorophenyl)-6-methyl-6-prop-2-enyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one.
What is the SMILES notation for 3-(3-fluorophenyl)-6-methyl-6-prop-2-enyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The canonical SMILES for 3-(3-fluorophenyl)-6-methyl-6-prop-2-enyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one is C=CCC1(C)CN2CCC(c3cccc(F)c3)N2C1=O.
What is the InChIKey of 3-(3-fluorophenyl)-6-methyl-6-prop-2-enyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The InChIKey is KODNONQBQYAKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O/c1-3-8-16(2)11-18-9-7-14(19(18)15(16)20)12-5-4-6-13(17)10-12/h3-6,10,14H,1,7-9,11H2,2H3.
What are the key properties of 3-(3-fluorophenyl)-6-methyl-6-prop-2-enyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
3-(3-fluorophenyl)-6-methyl-6-prop-2-enyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one has a molecular weight of 274.34 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-6-methyl-6-prop-2-enyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one is sourced from PubChem (CID 134589424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).