4-(4-bromopyrazol-1-yl)-1,3-dioxolan-2-one

C6H5BrN2O3 — CID 130621533

IUPAC4-(4-bromopyrazol-1-yl)-1,3-dioxolan-2-one
SMILESO=C1OCC(n2cc(Br)cn2)O1
InChIInChI=1S/C6H5BrN2O3/c7-4-1-8-9(2-4)5-3-11-6(10)12-5/h1-2,5H,3H2
InChIKeyHDUNGCKFNKIDRK-UHFFFAOYSA-N
MW233.02 g/mol
LogP1.31
Rot. Bonds1

About 4-(4-bromopyrazol-1-yl)-1,3-dioxolan-2-one

4-(4-bromopyrazol-1-yl)-1,3-dioxolan-2-one (PubChem CID 130621533) has the molecular formula C6H5BrN2O3 and a molecular weight of 233.02 g/mol. Its IUPAC name is 4-(4-bromopyrazol-1-yl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-(4-bromopyrazol-1-yl)-1,3-dioxolan-2-one
PubChem CID130621533
Molecular FormulaC6H5BrN2O3
Molecular Weight233.02 g/mol
Exact Mass231.95
IUPAC Name4-(4-bromopyrazol-1-yl)-1,3-dioxolan-2-one
SMILESO=C1OCC(n2cc(Br)cn2)O1
InChIInChI=1S/C6H5BrN2O3/c7-4-1-8-9(2-4)5-3-11-6(10)12-5/h1-2,5H,3H2
InChIKeyHDUNGCKFNKIDRK-UHFFFAOYSA-N
XLogP1.31
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.02
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromopyrazol-1-yl)-1,3-dioxolan-2-one?
The IUPAC name of 4-(4-bromopyrazol-1-yl)-1,3-dioxolan-2-one (CID 130621533) is 4-(4-bromopyrazol-1-yl)-1,3-dioxolan-2-one.
What is the SMILES notation for 4-(4-bromopyrazol-1-yl)-1,3-dioxolan-2-one?
The canonical SMILES for 4-(4-bromopyrazol-1-yl)-1,3-dioxolan-2-one is O=C1OCC(n2cc(Br)cn2)O1.
What is the InChIKey of 4-(4-bromopyrazol-1-yl)-1,3-dioxolan-2-one?
The InChIKey is HDUNGCKFNKIDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2O3/c7-4-1-8-9(2-4)5-3-11-6(10)12-5/h1-2,5H,3H2.
What are the key properties of 4-(4-bromopyrazol-1-yl)-1,3-dioxolan-2-one?
4-(4-bromopyrazol-1-yl)-1,3-dioxolan-2-one has a molecular weight of 233.02 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromopyrazol-1-yl)-1,3-dioxolan-2-one is sourced from PubChem (CID 130621533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).