5-chloro-1-(2,2,3,3,3-pentafluoropropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one

C16H7ClF8N4O — CID 86632814

IUPAC5-chloro-1-(2,2,3,3,3-pentafluoropropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one
SMILESO=c1c(-n2cccn2)nc(Cl)c(-c2c(F)cc(F)cc2F)n1CC(F)(F)C(F)(F)F
InChIInChI=1S/C16H7ClF8N4O/c17-12-11(10-8(19)4-7(18)5-9(10)20)28(6-15(21,22)16(23,24)25)14(30)13(27-12)29-3-1-2-26-29/h1-5H,6H2
InChIKeySVCGBHSWTHMNHJ-UHFFFAOYSA-N
MW458.70 g/mol
LogP4.36
Rot. Bonds4

About 5-chloro-1-(2,2,3,3,3-pentafluoropropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one

5-chloro-1-(2,2,3,3,3-pentafluoropropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one (PubChem CID 86632814) has the molecular formula C16H7ClF8N4O and a molecular weight of 458.70 g/mol. Its IUPAC name is 5-chloro-1-(2,2,3,3,3-pentafluoropropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one.

Molecular Properties

Compound Name5-chloro-1-(2,2,3,3,3-pentafluoropropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one
PubChem CID86632814
Molecular FormulaC16H7ClF8N4O
Molecular Weight458.70 g/mol
Exact Mass458.02
IUPAC Name5-chloro-1-(2,2,3,3,3-pentafluoropropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one
SMILESO=c1c(-n2cccn2)nc(Cl)c(-c2c(F)cc(F)cc2F)n1CC(F)(F)C(F)(F)F
InChIInChI=1S/C16H7ClF8N4O/c17-12-11(10-8(19)4-7(18)5-9(10)20)28(6-15(21,22)16(23,24)25)14(30)13(27-12)29-3-1-2-26-29/h1-5H,6H2
InChIKeySVCGBHSWTHMNHJ-UHFFFAOYSA-N
XLogP4.36
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.70
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2,2,3,3,3-pentafluoropropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one?
The IUPAC name of 5-chloro-1-(2,2,3,3,3-pentafluoropropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one (CID 86632814) is 5-chloro-1-(2,2,3,3,3-pentafluoropropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one.
What is the SMILES notation for 5-chloro-1-(2,2,3,3,3-pentafluoropropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one?
The canonical SMILES for 5-chloro-1-(2,2,3,3,3-pentafluoropropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one is O=c1c(-n2cccn2)nc(Cl)c(-c2c(F)cc(F)cc2F)n1CC(F)(F)C(F)(F)F.
What is the InChIKey of 5-chloro-1-(2,2,3,3,3-pentafluoropropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one?
The InChIKey is SVCGBHSWTHMNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7ClF8N4O/c17-12-11(10-8(19)4-7(18)5-9(10)20)28(6-15(21,22)16(23,24)25)14(30)13(27-12)29-3-1-2-26-29/h1-5H,6H2.
What are the key properties of 5-chloro-1-(2,2,3,3,3-pentafluoropropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one?
5-chloro-1-(2,2,3,3,3-pentafluoropropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one has a molecular weight of 458.70 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2,2,3,3,3-pentafluoropropyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one is sourced from PubChem (CID 86632814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).