4-bromo-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole

C9H12BrF3N2O — CID 66277639

IUPAC4-bromo-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole
SMILESCc1nn(C)c(COC(C)C(F)(F)F)c1Br
InChIInChI=1S/C9H12BrF3N2O/c1-5-8(10)7(15(3)14-5)4-16-6(2)9(11,12)13/h6H,4H2,1-3H3
InChIKeyZJZARAKTGUOEPG-UHFFFAOYSA-N
MW301.11 g/mol
LogP2.96
Rot. Bonds3

About 4-bromo-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole

4-bromo-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole (PubChem CID 66277639) has the molecular formula C9H12BrF3N2O and a molecular weight of 301.11 g/mol. Its IUPAC name is 4-bromo-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole
PubChem CID66277639
Molecular FormulaC9H12BrF3N2O
Molecular Weight301.11 g/mol
Exact Mass300.01
IUPAC Name4-bromo-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole
SMILESCc1nn(C)c(COC(C)C(F)(F)F)c1Br
InChIInChI=1S/C9H12BrF3N2O/c1-5-8(10)7(15(3)14-5)4-16-6(2)9(11,12)13/h6H,4H2,1-3H3
InChIKeyZJZARAKTGUOEPG-UHFFFAOYSA-N
XLogP2.96
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.11
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole?
The IUPAC name of 4-bromo-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole (CID 66277639) is 4-bromo-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole.
What is the SMILES notation for 4-bromo-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole?
The canonical SMILES for 4-bromo-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole is Cc1nn(C)c(COC(C)C(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole?
The InChIKey is ZJZARAKTGUOEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF3N2O/c1-5-8(10)7(15(3)14-5)4-16-6(2)9(11,12)13/h6H,4H2,1-3H3.
What are the key properties of 4-bromo-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole?
4-bromo-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole has a molecular weight of 301.11 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole is sourced from PubChem (CID 66277639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).