2-(4-bromopyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one

C12H19BrN4O — CID 45153795

IUPAC2-(4-bromopyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)C(C)n2cc(Br)cn2)CC1
InChIInChI=1S/C12H19BrN4O/c1-3-15-4-6-16(7-5-15)12(18)10(2)17-9-11(13)8-14-17/h8-10H,3-7H2,1-2H3
InChIKeyDGCHSHYMILPQOI-UHFFFAOYSA-N
MW315.22 g/mol
LogP1.37
Rot. Bonds3

About 2-(4-bromopyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one

2-(4-bromopyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 45153795) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID45153795
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name2-(4-bromopyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)C(C)n2cc(Br)cn2)CC1
InChIInChI=1S/C12H19BrN4O/c1-3-15-4-6-16(7-5-15)12(18)10(2)17-9-11(13)8-14-17/h8-10H,3-7H2,1-2H3
InChIKeyDGCHSHYMILPQOI-UHFFFAOYSA-N
XLogP1.37
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-(4-bromopyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 45153795) is 2-(4-bromopyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)C(C)n2cc(Br)cn2)CC1.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is DGCHSHYMILPQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-3-15-4-6-16(7-5-15)12(18)10(2)17-9-11(13)8-14-17/h8-10H,3-7H2,1-2H3.
What are the key properties of 2-(4-bromopyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one?
2-(4-bromopyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 315.22 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 45153795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).