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

C8H10BrF3N2 — CID 58326587

IUPAC4-bromo-1-methyl-5-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC(C)c1c(Br)c(C(F)(F)F)nn1C
InChIInChI=1S/C8H10BrF3N2/c1-4(2)6-5(9)7(8(10,11)12)13-14(6)3/h4H,1-3H3
InChIKeyRLYJLXVIXXLLBJ-UHFFFAOYSA-N
MW271.08 g/mol
LogP3.32
Rot. Bonds1

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

4-bromo-1-methyl-5-propan-2-yl-3-(trifluoromethyl)pyrazole (PubChem CID 58326587) has the molecular formula C8H10BrF3N2 and a molecular weight of 271.08 g/mol. Its IUPAC name is 4-bromo-1-methyl-5-propan-2-yl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-methyl-5-propan-2-yl-3-(trifluoromethyl)pyrazole
PubChem CID58326587
Molecular FormulaC8H10BrF3N2
Molecular Weight271.08 g/mol
Exact Mass270.00
IUPAC Name4-bromo-1-methyl-5-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC(C)c1c(Br)c(C(F)(F)F)nn1C
InChIInChI=1S/C8H10BrF3N2/c1-4(2)6-5(9)7(8(10,11)12)13-14(6)3/h4H,1-3H3
InChIKeyRLYJLXVIXXLLBJ-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-5-propan-2-yl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-bromo-1-methyl-5-propan-2-yl-3-(trifluoromethyl)pyrazole (CID 58326587) is 4-bromo-1-methyl-5-propan-2-yl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-bromo-1-methyl-5-propan-2-yl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-bromo-1-methyl-5-propan-2-yl-3-(trifluoromethyl)pyrazole is CC(C)c1c(Br)c(C(F)(F)F)nn1C.
What is the InChIKey of 4-bromo-1-methyl-5-propan-2-yl-3-(trifluoromethyl)pyrazole?
The InChIKey is RLYJLXVIXXLLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrF3N2/c1-4(2)6-5(9)7(8(10,11)12)13-14(6)3/h4H,1-3H3.
What are the key properties of 4-bromo-1-methyl-5-propan-2-yl-3-(trifluoromethyl)pyrazole?
4-bromo-1-methyl-5-propan-2-yl-3-(trifluoromethyl)pyrazole has a molecular weight of 271.08 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-5-propan-2-yl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 58326587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).