3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one

C14H23BrN4O — CID 19575721

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)CCn2nc(C)c(Br)c2C)CC1
InChIInChI=1S/C14H23BrN4O/c1-4-17-7-9-18(10-8-17)13(20)5-6-19-12(3)14(15)11(2)16-19/h4-10H2,1-3H3
InChIKeyXMZOIWYJVPWNEZ-UHFFFAOYSA-N
MW343.27 g/mol
LogP1.82
Rot. Bonds4

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 19575721) has the molecular formula C14H23BrN4O and a molecular weight of 343.27 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID19575721
Molecular FormulaC14H23BrN4O
Molecular Weight343.27 g/mol
Exact Mass342.11
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)CCn2nc(C)c(Br)c2C)CC1
InChIInChI=1S/C14H23BrN4O/c1-4-17-7-9-18(10-8-17)13(20)5-6-19-12(3)14(15)11(2)16-19/h4-10H2,1-3H3
InChIKeyXMZOIWYJVPWNEZ-UHFFFAOYSA-N
XLogP1.82
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 19575721) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)CCn2nc(C)c(Br)c2C)CC1.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is XMZOIWYJVPWNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O/c1-4-17-7-9-18(10-8-17)13(20)5-6-19-12(3)14(15)11(2)16-19/h4-10H2,1-3H3.
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 343.27 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 19575721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).