1-tert-butyl-5-chloro-4-methyl-3-(trifluoromethyl)pyrazole

C9H12ClF3N2 — CID 66022601

IUPAC1-tert-butyl-5-chloro-4-methyl-3-(trifluoromethyl)pyrazole
SMILESCc1c(C(F)(F)F)nn(C(C)(C)C)c1Cl
InChIInChI=1S/C9H12ClF3N2/c1-5-6(9(11,12)13)14-15(7(5)10)8(2,3)4/h1-4H3
InChIKeyVMCWGZYURWMMRP-UHFFFAOYSA-N
MW240.66 g/mol
LogP3.62
Rot. Bonds

About 1-tert-butyl-5-chloro-4-methyl-3-(trifluoromethyl)pyrazole

1-tert-butyl-5-chloro-4-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 66022601) has the molecular formula C9H12ClF3N2 and a molecular weight of 240.66 g/mol. Its IUPAC name is 1-tert-butyl-5-chloro-4-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-tert-butyl-5-chloro-4-methyl-3-(trifluoromethyl)pyrazole
PubChem CID66022601
Molecular FormulaC9H12ClF3N2
Molecular Weight240.66 g/mol
Exact Mass240.06
IUPAC Name1-tert-butyl-5-chloro-4-methyl-3-(trifluoromethyl)pyrazole
SMILESCc1c(C(F)(F)F)nn(C(C)(C)C)c1Cl
InChIInChI=1S/C9H12ClF3N2/c1-5-6(9(11,12)13)14-15(7(5)10)8(2,3)4/h1-4H3
InChIKeyVMCWGZYURWMMRP-UHFFFAOYSA-N
XLogP3.62
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.66
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-tert-butyl-5-chloro-4-methyl-3-(trifluoromethyl)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-tert-butyl-5-chloro-4-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-tert-butyl-5-chloro-4-methyl-3-(trifluoromethyl)pyrazole (CID 66022601) is 1-tert-butyl-5-chloro-4-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-tert-butyl-5-chloro-4-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-tert-butyl-5-chloro-4-methyl-3-(trifluoromethyl)pyrazole is Cc1c(C(F)(F)F)nn(C(C)(C)C)c1Cl.
What is the InChIKey of 1-tert-butyl-5-chloro-4-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is VMCWGZYURWMMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3N2/c1-5-6(9(11,12)13)14-15(7(5)10)8(2,3)4/h1-4H3.
What are the key properties of 1-tert-butyl-5-chloro-4-methyl-3-(trifluoromethyl)pyrazole?
1-tert-butyl-5-chloro-4-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 240.66 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-chloro-4-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 66022601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).