(3S,6R)-6-ethyl-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one

C14H18FN3O — CID 139545635

About (3S,6R)-6-ethyl-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one

(3S,6R)-6-ethyl-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (PubChem CID 139545635) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is (3S,6R)-6-ethyl-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one.

Molecular Properties

• Compound Name: (3S,6R)-6-ethyl-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
• PubChem CID: 139545635
• Molecular Formula: C14H18FN3O
• Molecular Weight: 263.32 g/mol
• Exact Mass: 263.14
• IUPAC Name: (3S,6R)-6-ethyl-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
• SMILES: CC[C@]1(C)CN2CC[C@@H](c3cncc(F)c3)N2C1=O
• InChI: InChI=1S/C14H18FN3O/c1-3-14(2)9-17-5-4-12(18(17)13(14)19)10-6-11(15)8-16-7-10/h6-8,12H,3-5,9H2,1-2H3/t12-,14+/m0/s1
• InChIKey: BHHIALSETBKVTE-GXTWGEPZSA-N
• XLogP: 2.14
• TPSA: 36.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	263.32
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-ethyl-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?

The IUPAC name of (3S,6R)-6-ethyl-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (CID 139545635) is (3S,6R)-6-ethyl-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one.

What is the SMILES notation for (3S,6R)-6-ethyl-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?

The canonical SMILES for (3S,6R)-6-ethyl-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one is CC[C@]1(C)CN2CC[C@@H](c3cncc(F)c3)N2C1=O.

What is the InChIKey of (3S,6R)-6-ethyl-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?

The InChIKey is BHHIALSETBKVTE-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-3-14(2)9-17-5-4-12(18(17)13(14)19)10-6-11(15)8-16-7-10/h6-8,12H,3-5,9H2,1-2H3/t12-,14+/m0/s1.

What are the key properties of (3S,6R)-6-ethyl-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?

(3S,6R)-6-ethyl-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one has a molecular weight of 263.32 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-6-ethyl-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one is sourced from PubChem (CID 139545635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).