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

C9H12ClF3N2 — CID 58157376

IUPAC4-tert-butyl-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)c(C(C)(C)C)c1Cl
InChIInChI=1S/C9H12ClF3N2/c1-8(2,3)5-6(9(11,12)13)14-15(4)7(5)10/h1-4H3
InChIKeyHYWNPLLARZFQJF-UHFFFAOYSA-N
MW240.66 g/mol
LogP3.39
Rot. Bonds

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

4-tert-butyl-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 58157376) has the molecular formula C9H12ClF3N2 and a molecular weight of 240.66 g/mol. Its IUPAC name is 4-tert-butyl-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-tert-butyl-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID58157376
Molecular FormulaC9H12ClF3N2
Molecular Weight240.66 g/mol
Exact Mass240.06
IUPAC Name4-tert-butyl-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)c(C(C)(C)C)c1Cl
InChIInChI=1S/C9H12ClF3N2/c1-8(2,3)5-6(9(11,12)13)14-15(4)7(5)10/h1-4H3
InChIKeyHYWNPLLARZFQJF-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-tert-butyl-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole (CID 58157376) is 4-tert-butyl-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-tert-butyl-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-tert-butyl-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)F)c(C(C)(C)C)c1Cl.
What is the InChIKey of 4-tert-butyl-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is HYWNPLLARZFQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3N2/c1-8(2,3)5-6(9(11,12)13)14-15(4)7(5)10/h1-4H3.
What are the key properties of 4-tert-butyl-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole?
4-tert-butyl-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 240.66 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 58157376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).