1-ethyl-5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole

C8H5F9N2 — CID 90031844

IUPAC1-ethyl-5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
SMILESCCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1F
InChIInChI=1S/C8H5F9N2/c1-2-19-5(9)3(7(12,13)14)4(18-19)6(10,11)8(15,16)17/h2H2,1H3
InChIKeyMSICZUYYRQISRC-UHFFFAOYSA-N
MW300.12 g/mol
LogP3.71
Rot. Bonds2

About 1-ethyl-5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole

1-ethyl-5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole (PubChem CID 90031844) has the molecular formula C8H5F9N2 and a molecular weight of 300.12 g/mol. Its IUPAC name is 1-ethyl-5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-ethyl-5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
PubChem CID90031844
Molecular FormulaC8H5F9N2
Molecular Weight300.12 g/mol
Exact Mass300.03
IUPAC Name1-ethyl-5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
SMILESCCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1F
InChIInChI=1S/C8H5F9N2/c1-2-19-5(9)3(7(12,13)14)4(18-19)6(10,11)8(15,16)17/h2H2,1H3
InChIKeyMSICZUYYRQISRC-UHFFFAOYSA-N
XLogP3.71
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.12
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-ethyl-5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The IUPAC name of 1-ethyl-5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole (CID 90031844) is 1-ethyl-5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-ethyl-5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-ethyl-5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole is CCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1F.
What is the InChIKey of 1-ethyl-5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The InChIKey is MSICZUYYRQISRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F9N2/c1-2-19-5(9)3(7(12,13)14)4(18-19)6(10,11)8(15,16)17/h2H2,1H3.
What are the key properties of 1-ethyl-5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
1-ethyl-5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole has a molecular weight of 300.12 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 90031844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).