1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-amine

C7H8F5N3 — CID 58542574

IUPAC1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-amine
SMILESCc1c(C(F)(F)C(F)(F)F)nn(C)c1N
InChIInChI=1S/C7H8F5N3/c1-3-4(14-15(2)5(3)13)6(8,9)7(10,11)12/h13H2,1-2H3
InChIKeyPBYJKCSNAOKZJG-UHFFFAOYSA-N
MW229.15 g/mol
LogP1.96
Rot. Bonds1

About 1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-amine

1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-amine (PubChem CID 58542574) has the molecular formula C7H8F5N3 and a molecular weight of 229.15 g/mol. Its IUPAC name is 1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-amine.

Molecular Properties

Compound Name1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-amine
PubChem CID58542574
Molecular FormulaC7H8F5N3
Molecular Weight229.15 g/mol
Exact Mass229.06
IUPAC Name1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-amine
SMILESCc1c(C(F)(F)C(F)(F)F)nn(C)c1N
InChIInChI=1S/C7H8F5N3/c1-3-4(14-15(2)5(3)13)6(8,9)7(10,11)12/h13H2,1-2H3
InChIKeyPBYJKCSNAOKZJG-UHFFFAOYSA-N
XLogP1.96
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.15
LogP ≤ 51.96
H-Bond Donors ≤ 51
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 1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-amine?
The IUPAC name of 1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-amine (CID 58542574) is 1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-amine.
What is the SMILES notation for 1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-amine?
The canonical SMILES for 1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-amine is Cc1c(C(F)(F)C(F)(F)F)nn(C)c1N.
What is the InChIKey of 1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-amine?
The InChIKey is PBYJKCSNAOKZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F5N3/c1-3-4(14-15(2)5(3)13)6(8,9)7(10,11)12/h13H2,1-2H3.
What are the key properties of 1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-amine?
1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-amine has a molecular weight of 229.15 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-amine is sourced from PubChem (CID 58542574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).