4-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole

C13H18BrN5O2S — CID 126901280

IUPAC4-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole
SMILESCC(C)c1nc(S(=O)(=O)N2CC(n3cc(Br)cn3)C2)cn1C
InChIInChI=1S/C13H18BrN5O2S/c1-9(2)13-16-12(8-17(13)3)22(20,21)18-6-11(7-18)19-5-10(14)4-15-19/h4-5,8-9,11H,6-7H2,1-3H3
InChIKeyIHNUGFDZENPVGV-UHFFFAOYSA-N
MW388.29 g/mol
LogP1.75
Rot. Bonds4

About 4-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole

4-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole (PubChem CID 126901280) has the molecular formula C13H18BrN5O2S and a molecular weight of 388.29 g/mol. Its IUPAC name is 4-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole.

Molecular Properties

Compound Name4-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole
PubChem CID126901280
Molecular FormulaC13H18BrN5O2S
Molecular Weight388.29 g/mol
Exact Mass387.04
IUPAC Name4-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole
SMILESCC(C)c1nc(S(=O)(=O)N2CC(n3cc(Br)cn3)C2)cn1C
InChIInChI=1S/C13H18BrN5O2S/c1-9(2)13-16-12(8-17(13)3)22(20,21)18-6-11(7-18)19-5-10(14)4-15-19/h4-5,8-9,11H,6-7H2,1-3H3
InChIKeyIHNUGFDZENPVGV-UHFFFAOYSA-N
XLogP1.75
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole?
The IUPAC name of 4-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole (CID 126901280) is 4-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole.
What is the SMILES notation for 4-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole?
The canonical SMILES for 4-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole is CC(C)c1nc(S(=O)(=O)N2CC(n3cc(Br)cn3)C2)cn1C.
What is the InChIKey of 4-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole?
The InChIKey is IHNUGFDZENPVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5O2S/c1-9(2)13-16-12(8-17(13)3)22(20,21)18-6-11(7-18)19-5-10(14)4-15-19/h4-5,8-9,11H,6-7H2,1-3H3.
What are the key properties of 4-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole?
4-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole has a molecular weight of 388.29 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole is sourced from PubChem (CID 126901280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).