4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)pyrazole

C10H12BrF3N2O2 — CID 76809256

IUPAC4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)pyrazole
SMILESCC1(C)OCC(Cn2cc(Br)c(C(F)(F)F)n2)O1
InChIInChI=1S/C10H12BrF3N2O2/c1-9(2)17-5-6(18-9)3-16-4-7(11)8(15-16)10(12,13)14/h4,6H,3,5H2,1-2H3
InChIKeyRAXBBZLJNGBPBO-UHFFFAOYSA-N
MW329.12 g/mol
LogP2.82
Rot. Bonds2

About 4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)pyrazole

4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 76809256) has the molecular formula C10H12BrF3N2O2 and a molecular weight of 329.12 g/mol. Its IUPAC name is 4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)pyrazole
PubChem CID76809256
Molecular FormulaC10H12BrF3N2O2
Molecular Weight329.12 g/mol
Exact Mass328.00
IUPAC Name4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)pyrazole
SMILESCC1(C)OCC(Cn2cc(Br)c(C(F)(F)F)n2)O1
InChIInChI=1S/C10H12BrF3N2O2/c1-9(2)17-5-6(18-9)3-16-4-7(11)8(15-16)10(12,13)14/h4,6H,3,5H2,1-2H3
InChIKeyRAXBBZLJNGBPBO-UHFFFAOYSA-N
XLogP2.82
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.12
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(trifluoromethyl)pyrazole;4-bromo-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(trifluoromethyl)pyrazole
CID 160827165
4-bromo-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]imidazole
CID 118167944
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 3009122
4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,5-dimethylpyrazole
CID 123966255
4-bromo-1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]pyrazole
CID 164547290
N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 129283839
5-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-2-fluoro-3-methylpyridine
CID 167892540
4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodopyrazole
CID 116525409
4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(trifluoromethyl)aniline
CID 107389302
2,2-dimethyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-1,3-dioxolane
CID 11045884
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
CID 107386750
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(4-nitrophenyl)triazole
CID 134146012

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)pyrazole (CID 76809256) is 4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)pyrazole is CC1(C)OCC(Cn2cc(Br)c(C(F)(F)F)n2)O1.
What is the InChIKey of 4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is RAXBBZLJNGBPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3N2O2/c1-9(2)17-5-6(18-9)3-16-4-7(11)8(15-16)10(12,13)14/h4,6H,3,5H2,1-2H3.
What are the key properties of 4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)pyrazole?
4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 329.12 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 76809256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).