3-tert-butyl-5-(chloromethyl)-1-(trifluoromethyl)pyrazole;hydrochloride

C9H13Cl2F3N2 — CID 68779992

IUPAC3-tert-butyl-5-(chloromethyl)-1-(trifluoromethyl)pyrazole;hydrochloride
SMILESCC(C)(C)c1cc(CCl)n(C(F)(F)F)n1.Cl
InChIInChI=1S/C9H12ClF3N2.ClH/c1-8(2,3)7-4-6(5-10)15(14-7)9(11,12)13;/h4H,5H2,1-3H3;1H
InChIKeyMYYAGMBPZCOHBV-UHFFFAOYSA-N
MW277.12 g/mol
LogP3.82
Rot. Bonds1

About 3-tert-butyl-5-(chloromethyl)-1-(trifluoromethyl)pyrazole;hydrochloride

3-tert-butyl-5-(chloromethyl)-1-(trifluoromethyl)pyrazole;hydrochloride (PubChem CID 68779992) has the molecular formula C9H13Cl2F3N2 and a molecular weight of 277.12 g/mol. Its IUPAC name is 3-tert-butyl-5-(chloromethyl)-1-(trifluoromethyl)pyrazole;hydrochloride.

Molecular Properties

Compound Name3-tert-butyl-5-(chloromethyl)-1-(trifluoromethyl)pyrazole;hydrochloride
PubChem CID68779992
Molecular FormulaC9H13Cl2F3N2
Molecular Weight277.12 g/mol
Exact Mass276.04
IUPAC Name3-tert-butyl-5-(chloromethyl)-1-(trifluoromethyl)pyrazole;hydrochloride
SMILESCC(C)(C)c1cc(CCl)n(C(F)(F)F)n1.Cl
InChIInChI=1S/C9H12ClF3N2.ClH/c1-8(2,3)7-4-6(5-10)15(14-7)9(11,12)13;/h4H,5H2,1-3H3;1H
InChIKeyMYYAGMBPZCOHBV-UHFFFAOYSA-N
XLogP3.82
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(chloromethyl)-1-(trifluoromethyl)pyrazole;hydrochloride?
The IUPAC name of 3-tert-butyl-5-(chloromethyl)-1-(trifluoromethyl)pyrazole;hydrochloride (CID 68779992) is 3-tert-butyl-5-(chloromethyl)-1-(trifluoromethyl)pyrazole;hydrochloride.
What is the SMILES notation for 3-tert-butyl-5-(chloromethyl)-1-(trifluoromethyl)pyrazole;hydrochloride?
The canonical SMILES for 3-tert-butyl-5-(chloromethyl)-1-(trifluoromethyl)pyrazole;hydrochloride is CC(C)(C)c1cc(CCl)n(C(F)(F)F)n1.Cl.
What is the InChIKey of 3-tert-butyl-5-(chloromethyl)-1-(trifluoromethyl)pyrazole;hydrochloride?
The InChIKey is MYYAGMBPZCOHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3N2.ClH/c1-8(2,3)7-4-6(5-10)15(14-7)9(11,12)13;/h4H,5H2,1-3H3;1H.
What are the key properties of 3-tert-butyl-5-(chloromethyl)-1-(trifluoromethyl)pyrazole;hydrochloride?
3-tert-butyl-5-(chloromethyl)-1-(trifluoromethyl)pyrazole;hydrochloride has a molecular weight of 277.12 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(chloromethyl)-1-(trifluoromethyl)pyrazole;hydrochloride is sourced from PubChem (CID 68779992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).