4-(2,2-dibromoethenyl)-1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazole

C12H15Br2F3N2 — CID 121340395

IUPAC4-(2,2-dibromoethenyl)-1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)CCn1cc(C=C(Br)Br)c(C(F)(F)F)n1
InChIInChI=1S/C12H15Br2F3N2/c1-11(2,3)4-5-19-7-8(6-9(13)14)10(18-19)12(15,16)17/h6-7H,4-5H2,1-3H3
InChIKeyNVCLAJQEPIVKJB-UHFFFAOYSA-N
MW404.07 g/mol
LogP5.43
Rot. Bonds3

About 4-(2,2-dibromoethenyl)-1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazole

4-(2,2-dibromoethenyl)-1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazole (PubChem CID 121340395) has the molecular formula C12H15Br2F3N2 and a molecular weight of 404.07 g/mol. Its IUPAC name is 4-(2,2-dibromoethenyl)-1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(2,2-dibromoethenyl)-1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazole
PubChem CID121340395
Molecular FormulaC12H15Br2F3N2
Molecular Weight404.07 g/mol
Exact Mass401.96
IUPAC Name4-(2,2-dibromoethenyl)-1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)CCn1cc(C=C(Br)Br)c(C(F)(F)F)n1
InChIInChI=1S/C12H15Br2F3N2/c1-11(2,3)4-5-19-7-8(6-9(13)14)10(18-19)12(15,16)17/h6-7H,4-5H2,1-3H3
InChIKeyNVCLAJQEPIVKJB-UHFFFAOYSA-N
XLogP5.43
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.07
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dibromoethenyl)-1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(2,2-dibromoethenyl)-1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazole (CID 121340395) is 4-(2,2-dibromoethenyl)-1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(2,2-dibromoethenyl)-1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(2,2-dibromoethenyl)-1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazole is CC(C)(C)CCn1cc(C=C(Br)Br)c(C(F)(F)F)n1.
What is the InChIKey of 4-(2,2-dibromoethenyl)-1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is NVCLAJQEPIVKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2F3N2/c1-11(2,3)4-5-19-7-8(6-9(13)14)10(18-19)12(15,16)17/h6-7H,4-5H2,1-3H3.
What are the key properties of 4-(2,2-dibromoethenyl)-1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazole?
4-(2,2-dibromoethenyl)-1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 404.07 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dibromoethenyl)-1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 121340395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).