5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole

C6H6F4N2 — CID 15310731

IUPAC5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole
SMILESCc1cc(C(F)(F)C(F)F)n[nH]1
InChIInChI=1S/C6H6F4N2/c1-3-2-4(12-11-3)6(9,10)5(7)8/h2,5H,1H3,(H,11,12)
InChIKeyQUBWTEDNHUCBBT-UHFFFAOYSA-N
MW182.12 g/mol
LogP2.08
Rot. Bonds2

About 5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole

5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole (PubChem CID 15310731) has the molecular formula C6H6F4N2 and a molecular weight of 182.12 g/mol. Its IUPAC name is 5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole.

Molecular Properties

Compound Name5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole
PubChem CID15310731
Molecular FormulaC6H6F4N2
Molecular Weight182.12 g/mol
Exact Mass182.05
IUPAC Name5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole
SMILESCc1cc(C(F)(F)C(F)F)n[nH]1
InChIInChI=1S/C6H6F4N2/c1-3-2-4(12-11-3)6(9,10)5(7)8/h2,5H,1H3,(H,11,12)
InChIKeyQUBWTEDNHUCBBT-UHFFFAOYSA-N
XLogP2.08
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.12
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole?
The IUPAC name of 5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole (CID 15310731) is 5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole.
What is the SMILES notation for 5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole?
The canonical SMILES for 5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole is Cc1cc(C(F)(F)C(F)F)n[nH]1.
What is the InChIKey of 5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole?
The InChIKey is QUBWTEDNHUCBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F4N2/c1-3-2-4(12-11-3)6(9,10)5(7)8/h2,5H,1H3,(H,11,12).
What are the key properties of 5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole?
5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole has a molecular weight of 182.12 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole is sourced from PubChem (CID 15310731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).