4-(1-chloroethyl)-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole

C9H12ClF3N2 — CID 62729647

IUPAC4-(1-chloroethyl)-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)Cl
InChIInChI=1S/C9H12ClF3N2/c1-5(10)8-6(2)14-15(7(8)3)4-9(11,12)13/h5H,4H2,1-3H3
InChIKeyRXIKNNKAFURLSS-UHFFFAOYSA-N
MW240.66 g/mol
LogP3.36
Rot. Bonds2

About 4-(1-chloroethyl)-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole

4-(1-chloroethyl)-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 62729647) has the molecular formula C9H12ClF3N2 and a molecular weight of 240.66 g/mol. Its IUPAC name is 4-(1-chloroethyl)-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID62729647
Molecular FormulaC9H12ClF3N2
Molecular Weight240.66 g/mol
Exact Mass240.06
IUPAC Name4-(1-chloroethyl)-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)Cl
InChIInChI=1S/C9H12ClF3N2/c1-5(10)8-6(2)14-15(7(8)3)4-9(11,12)13/h5H,4H2,1-3H3
InChIKeyRXIKNNKAFURLSS-UHFFFAOYSA-N
XLogP3.36
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.66
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-(1-chloroethyl)-3,5-dimethyl-1-(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 4-(1-chloroethyl)-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 4-(1-chloroethyl)-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole (CID 62729647) is 4-(1-chloroethyl)-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 4-(1-chloroethyl)-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 4-(1-chloroethyl)-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole is Cc1nn(CC(F)(F)F)c(C)c1C(C)Cl.
What is the InChIKey of 4-(1-chloroethyl)-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is RXIKNNKAFURLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3N2/c1-5(10)8-6(2)14-15(7(8)3)4-9(11,12)13/h5H,4H2,1-3H3.
What are the key properties of 4-(1-chloroethyl)-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole?
4-(1-chloroethyl)-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 240.66 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 62729647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).