4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(trifluoromethyl)pyrazole;4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(trifluoromethyl)pyrazole

C20H24Br2F6N4O4 — CID 160827164

IUPAC4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(trifluoromethyl)pyrazole;4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(trifluoromethyl)pyrazole
SMILESCC1(C)OC[C@@H](Cn2cc(Br)c(C(F)(F)F)n2)O1.CC1(C)OC[C@@H](Cn2ncc(Br)c2C(F)(F)F)O1
InChIInChI=1S/2C10H12BrF3N2O2/c1-9(2)17-5-6(18-9)4-16-8(10(12,13)14)7(11)3-15-16;1-9(2)17-5-6(18-9)3-16-4-7(11)8(15-16)10(12,13)14/h3,6H,4-5H2,1-2H3;4,6H,3,5H2,1-2H3/t2*6-/m11/s1
InChIKeySGIFTZOCJHYHPF-BYZBDTJCSA-N
MW658.23 g/mol
LogP5.63
Rot. Bonds4

About 4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(trifluoromethyl)pyrazole;4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(trifluoromethyl)pyrazole

4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(trifluoromethyl)pyrazole;4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(trifluoromethyl)pyrazole (PubChem CID 160827164) has the molecular formula C20H24Br2F6N4O4 and a molecular weight of 658.23 g/mol. Its IUPAC name is 4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(trifluoromethyl)pyrazole;4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(trifluoromethyl)pyrazole;4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(trifluoromethyl)pyrazole
PubChem CID160827164
Molecular FormulaC20H24Br2F6N4O4
Molecular Weight658.23 g/mol
Exact Mass656.01
IUPAC Name4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(trifluoromethyl)pyrazole;4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(trifluoromethyl)pyrazole
SMILESCC1(C)OC[C@@H](Cn2cc(Br)c(C(F)(F)F)n2)O1.CC1(C)OC[C@@H](Cn2ncc(Br)c2C(F)(F)F)O1
InChIInChI=1S/2C10H12BrF3N2O2/c1-9(2)17-5-6(18-9)4-16-8(10(12,13)14)7(11)3-15-16;1-9(2)17-5-6(18-9)3-16-4-7(11)8(15-16)10(12,13)14/h3,6H,4-5H2,1-2H3;4,6H,3,5H2,1-2H3/t2*6-/m11/s1
InChIKeySGIFTZOCJHYHPF-BYZBDTJCSA-N
XLogP5.63
TPSA72.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.23
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(trifluoromethyl)pyrazole;4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(trifluoromethyl)pyrazole;4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(trifluoromethyl)pyrazole (CID 160827164) is 4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(trifluoromethyl)pyrazole;4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(trifluoromethyl)pyrazole;4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(trifluoromethyl)pyrazole;4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(trifluoromethyl)pyrazole is CC1(C)OC[C@@H](Cn2cc(Br)c(C(F)(F)F)n2)O1.CC1(C)OC[C@@H](Cn2ncc(Br)c2C(F)(F)F)O1.
What is the InChIKey of 4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(trifluoromethyl)pyrazole;4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(trifluoromethyl)pyrazole?
The InChIKey is SGIFTZOCJHYHPF-BYZBDTJCSA-N. The full InChI is InChI=1S/2C10H12BrF3N2O2/c1-9(2)17-5-6(18-9)4-16-8(10(12,13)14)7(11)3-15-16;1-9(2)17-5-6(18-9)3-16-4-7(11)8(15-16)10(12,13)14/h3,6H,4-5H2,1-2H3;4,6H,3,5H2,1-2H3/t2*6-/m11/s1.
What are the key properties of 4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(trifluoromethyl)pyrazole;4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(trifluoromethyl)pyrazole?
4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(trifluoromethyl)pyrazole;4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(trifluoromethyl)pyrazole has a molecular weight of 658.23 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(trifluoromethyl)pyrazole;4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 160827164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).