1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole

C6H5F5N2 — CID 22972273

IUPAC1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole
SMILESCn1ccc(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C6H5F5N2/c1-13-3-2-4(12-13)5(7,8)6(9,10)11/h2-3H,1H3
InChIKeyAYNSOAIZGKMMHU-UHFFFAOYSA-N
MW200.11 g/mol
LogP2.07
Rot. Bonds1

About 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole

1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole (PubChem CID 22972273) has the molecular formula C6H5F5N2 and a molecular weight of 200.11 g/mol. Its IUPAC name is 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole
PubChem CID22972273
Molecular FormulaC6H5F5N2
Molecular Weight200.11 g/mol
Exact Mass200.04
IUPAC Name1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole
SMILESCn1ccc(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C6H5F5N2/c1-13-3-2-4(12-13)5(7,8)6(9,10)11/h2-3H,1H3
InChIKeyAYNSOAIZGKMMHU-UHFFFAOYSA-N
XLogP2.07
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.11
LogP ≤ 52.07
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-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The IUPAC name of 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole (CID 22972273) is 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole.
What is the SMILES notation for 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The canonical SMILES for 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole is Cn1ccc(C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The InChIKey is AYNSOAIZGKMMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F5N2/c1-13-3-2-4(12-13)5(7,8)6(9,10)11/h2-3H,1H3.
What are the key properties of 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole?
1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole has a molecular weight of 200.11 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole is sourced from PubChem (CID 22972273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).