4-bromo-3-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole

C8H10BrF3N2 — CID 59833734

IUPAC4-bromo-3-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole
SMILESCc1nn(C(C)C)c(C(F)(F)F)c1Br
InChIInChI=1S/C8H10BrF3N2/c1-4(2)14-7(8(10,11)12)6(9)5(3)13-14/h4H,1-3H3
InChIKeyHVVIDUYUTVGBQG-UHFFFAOYSA-N
MW271.08 g/mol
LogP3.55
Rot. Bonds1

About 4-bromo-3-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole

4-bromo-3-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole (PubChem CID 59833734) has the molecular formula C8H10BrF3N2 and a molecular weight of 271.08 g/mol. Its IUPAC name is 4-bromo-3-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-3-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole
PubChem CID59833734
Molecular FormulaC8H10BrF3N2
Molecular Weight271.08 g/mol
Exact Mass270.00
IUPAC Name4-bromo-3-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole
SMILESCc1nn(C(C)C)c(C(F)(F)F)c1Br
InChIInChI=1S/C8H10BrF3N2/c1-4(2)14-7(8(10,11)12)6(9)5(3)13-14/h4H,1-3H3
InChIKeyHVVIDUYUTVGBQG-UHFFFAOYSA-N
XLogP3.55
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.08
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-bromo-3-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole (CID 59833734) is 4-bromo-3-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-bromo-3-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-bromo-3-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole is Cc1nn(C(C)C)c(C(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-3-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
The InChIKey is HVVIDUYUTVGBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrF3N2/c1-4(2)14-7(8(10,11)12)6(9)5(3)13-14/h4H,1-3H3.
What are the key properties of 4-bromo-3-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
4-bromo-3-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole has a molecular weight of 271.08 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59833734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).