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

C8H10ClF3N2 — CID 146378951

IUPAC1-tert-butyl-3-chloro-4-(trifluoromethyl)pyrazole
SMILESCC(C)(C)n1cc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C8H10ClF3N2/c1-7(2,3)14-4-5(6(9)13-14)8(10,11)12/h4H,1-3H3
InChIKeyVELADHHWSLPCIV-UHFFFAOYSA-N
MW226.63 g/mol
LogP3.31
Rot. Bonds

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

1-tert-butyl-3-chloro-4-(trifluoromethyl)pyrazole (PubChem CID 146378951) has the molecular formula C8H10ClF3N2 and a molecular weight of 226.63 g/mol. Its IUPAC name is 1-tert-butyl-3-chloro-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-tert-butyl-3-chloro-4-(trifluoromethyl)pyrazole
PubChem CID146378951
Molecular FormulaC8H10ClF3N2
Molecular Weight226.63 g/mol
Exact Mass226.05
IUPAC Name1-tert-butyl-3-chloro-4-(trifluoromethyl)pyrazole
SMILESCC(C)(C)n1cc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C8H10ClF3N2/c1-7(2,3)14-4-5(6(9)13-14)8(10,11)12/h4H,1-3H3
InChIKeyVELADHHWSLPCIV-UHFFFAOYSA-N
XLogP3.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.63
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-tert-butyl-3-chloro-4-(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-3-chloro-4-(trifluoromethyl)pyrazole?
The IUPAC name of 1-tert-butyl-3-chloro-4-(trifluoromethyl)pyrazole (CID 146378951) is 1-tert-butyl-3-chloro-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-tert-butyl-3-chloro-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-tert-butyl-3-chloro-4-(trifluoromethyl)pyrazole is CC(C)(C)n1cc(C(F)(F)F)c(Cl)n1.
What is the InChIKey of 1-tert-butyl-3-chloro-4-(trifluoromethyl)pyrazole?
The InChIKey is VELADHHWSLPCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF3N2/c1-7(2,3)14-4-5(6(9)13-14)8(10,11)12/h4H,1-3H3.
What are the key properties of 1-tert-butyl-3-chloro-4-(trifluoromethyl)pyrazole?
1-tert-butyl-3-chloro-4-(trifluoromethyl)pyrazole has a molecular weight of 226.63 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-chloro-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 146378951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).