2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-3-carbonitrile

C8H3F8N3 — CID 86660091

IUPAC2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-3-carbonitrile
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1C#N
InChIInChI=1S/C8H3F8N3/c1-19-3(2-17)4(7(11,12)13)5(18-19)6(9,10)8(14,15)16/h1H3
InChIKeyOZOWZLKSWCTNRI-UHFFFAOYSA-N
MW293.12 g/mol
LogP2.96
Rot. Bonds1

About 2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-3-carbonitrile

2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-3-carbonitrile (PubChem CID 86660091) has the molecular formula C8H3F8N3 and a molecular weight of 293.12 g/mol. Its IUPAC name is 2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-3-carbonitrile
PubChem CID86660091
Molecular FormulaC8H3F8N3
Molecular Weight293.12 g/mol
Exact Mass293.02
IUPAC Name2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-3-carbonitrile
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1C#N
InChIInChI=1S/C8H3F8N3/c1-19-3(2-17)4(7(11,12)13)5(18-19)6(9,10)8(14,15)16/h1H3
InChIKeyOZOWZLKSWCTNRI-UHFFFAOYSA-N
XLogP2.96
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-3-carbonitrile?
The IUPAC name of 2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-3-carbonitrile (CID 86660091) is 2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-3-carbonitrile?
The canonical SMILES for 2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-3-carbonitrile is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1C#N.
What is the InChIKey of 2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-3-carbonitrile?
The InChIKey is OZOWZLKSWCTNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F8N3/c1-19-3(2-17)4(7(11,12)13)5(18-19)6(9,10)8(14,15)16/h1H3.
What are the key properties of 2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-3-carbonitrile?
2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-3-carbonitrile has a molecular weight of 293.12 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 86660091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).