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

C9H12BrF3N2 — CID 142029580

IUPAC4-bromo-3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCn1nc(C(C)(C)C)c(Br)c1C(F)(F)F
InChIInChI=1S/C9H12BrF3N2/c1-8(2,3)6-5(10)7(9(11,12)13)15(4)14-6/h1-4H3
InChIKeyLGRJNWFMAWXPCI-UHFFFAOYSA-N
MW285.11 g/mol
LogP3.50
Rot. Bonds

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

4-bromo-3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 142029580) has the molecular formula C9H12BrF3N2 and a molecular weight of 285.11 g/mol. Its IUPAC name is 4-bromo-3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID142029580
Molecular FormulaC9H12BrF3N2
Molecular Weight285.11 g/mol
Exact Mass284.01
IUPAC Name4-bromo-3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCn1nc(C(C)(C)C)c(Br)c1C(F)(F)F
InChIInChI=1S/C9H12BrF3N2/c1-8(2,3)6-5(10)7(9(11,12)13)15(4)14-6/h1-4H3
InChIKeyLGRJNWFMAWXPCI-UHFFFAOYSA-N
XLogP3.50
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.11
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-bromo-3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole (CID 142029580) is 4-bromo-3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-bromo-3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-bromo-3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole is Cn1nc(C(C)(C)C)c(Br)c1C(F)(F)F.
What is the InChIKey of 4-bromo-3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is LGRJNWFMAWXPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF3N2/c1-8(2,3)6-5(10)7(9(11,12)13)15(4)14-6/h1-4H3.
What are the key properties of 4-bromo-3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole?
4-bromo-3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 285.11 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 142029580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).