3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)azetidine-1-carboxamide

C12H17BrN4O2 — CID 126901204

IUPAC3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)azetidine-1-carboxamide
SMILESO=C(NC1CCOCC1)N1CC(n2cc(Br)cn2)C1
InChIInChI=1S/C12H17BrN4O2/c13-9-5-14-17(6-9)11-7-16(8-11)12(18)15-10-1-3-19-4-2-10/h5-6,10-11H,1-4,7-8H2,(H,15,18)
InChIKeyIPIPPVHANLWXLY-UHFFFAOYSA-N
MW329.20 g/mol
LogP1.39
Rot. Bonds2

About 3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)azetidine-1-carboxamide

3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)azetidine-1-carboxamide (PubChem CID 126901204) has the molecular formula C12H17BrN4O2 and a molecular weight of 329.20 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)azetidine-1-carboxamide.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)azetidine-1-carboxamide
PubChem CID126901204
Molecular FormulaC12H17BrN4O2
Molecular Weight329.20 g/mol
Exact Mass328.05
IUPAC Name3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)azetidine-1-carboxamide
SMILESO=C(NC1CCOCC1)N1CC(n2cc(Br)cn2)C1
InChIInChI=1S/C12H17BrN4O2/c13-9-5-14-17(6-9)11-7-16(8-11)12(18)15-10-1-3-19-4-2-10/h5-6,10-11H,1-4,7-8H2,(H,15,18)
InChIKeyIPIPPVHANLWXLY-UHFFFAOYSA-N
XLogP1.39
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)azetidine-1-carboxamide?
The IUPAC name of 3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)azetidine-1-carboxamide (CID 126901204) is 3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)azetidine-1-carboxamide.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)azetidine-1-carboxamide?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)azetidine-1-carboxamide is O=C(NC1CCOCC1)N1CC(n2cc(Br)cn2)C1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)azetidine-1-carboxamide?
The InChIKey is IPIPPVHANLWXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2/c13-9-5-14-17(6-9)11-7-16(8-11)12(18)15-10-1-3-19-4-2-10/h5-6,10-11H,1-4,7-8H2,(H,15,18).
What are the key properties of 3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)azetidine-1-carboxamide?
3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)azetidine-1-carboxamide has a molecular weight of 329.20 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)azetidine-1-carboxamide is sourced from PubChem (CID 126901204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).