1,4-dimethyl-5-(2,2,2-trifluoroethyl)pyrazole

C7H9F3N2 — CID 155594891

IUPAC1,4-dimethyl-5-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1cnn(C)c1CC(F)(F)F
InChIInChI=1S/C7H9F3N2/c1-5-4-11-12(2)6(5)3-7(8,9)10/h4H,3H2,1-2H3
InChIKeyCPUUNHNTQHIUCD-UHFFFAOYSA-N
MW178.16 g/mol
LogP1.83
Rot. Bonds1

About 1,4-dimethyl-5-(2,2,2-trifluoroethyl)pyrazole

1,4-dimethyl-5-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 155594891) has the molecular formula C7H9F3N2 and a molecular weight of 178.16 g/mol. Its IUPAC name is 1,4-dimethyl-5-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name1,4-dimethyl-5-(2,2,2-trifluoroethyl)pyrazole
PubChem CID155594891
Molecular FormulaC7H9F3N2
Molecular Weight178.16 g/mol
Exact Mass178.07
IUPAC Name1,4-dimethyl-5-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1cnn(C)c1CC(F)(F)F
InChIInChI=1S/C7H9F3N2/c1-5-4-11-12(2)6(5)3-7(8,9)10/h4H,3H2,1-2H3
InChIKeyCPUUNHNTQHIUCD-UHFFFAOYSA-N
XLogP1.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,4-dimethyl-5-(2,2,2-trifluoroethyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 1,4-dimethyl-5-(2,2,2-trifluoroethyl)pyrazole (CID 155594891) is 1,4-dimethyl-5-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 1,4-dimethyl-5-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 1,4-dimethyl-5-(2,2,2-trifluoroethyl)pyrazole is Cc1cnn(C)c1CC(F)(F)F.
What is the InChIKey of 1,4-dimethyl-5-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is CPUUNHNTQHIUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2/c1-5-4-11-12(2)6(5)3-7(8,9)10/h4H,3H2,1-2H3.
What are the key properties of 1,4-dimethyl-5-(2,2,2-trifluoroethyl)pyrazole?
1,4-dimethyl-5-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 178.16 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 155594891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).