1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-pyrazol-1-ylpropan-1-one

C12H21N5O — CID 80504803

IUPAC1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
SMILESCC(C(=O)N1CCN(C)CC1CN)n1cccn1
InChIInChI=1S/C12H21N5O/c1-10(17-5-3-4-14-17)12(18)16-7-6-15(2)9-11(16)8-13/h3-5,10-11H,6-9,13H2,1-2H3
InChIKeyWLURMRNQFWCJTB-UHFFFAOYSA-N
MW251.33 g/mol
LogP-0.45
Rot. Bonds3

About 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-pyrazol-1-ylpropan-1-one

1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-pyrazol-1-ylpropan-1-one (PubChem CID 80504803) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
PubChem CID80504803
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
SMILESCC(C(=O)N1CCN(C)CC1CN)n1cccn1
InChIInChI=1S/C12H21N5O/c1-10(17-5-3-4-14-17)12(18)16-7-6-15(2)9-11(16)8-13/h3-5,10-11H,6-9,13H2,1-2H3
InChIKeyWLURMRNQFWCJTB-UHFFFAOYSA-N
XLogP-0.45
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-pyrazol-1-ylpropan-1-one (CID 80504803) is 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-pyrazol-1-ylpropan-1-one is CC(C(=O)N1CCN(C)CC1CN)n1cccn1.
What is the InChIKey of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-pyrazol-1-ylpropan-1-one?
The InChIKey is WLURMRNQFWCJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-10(17-5-3-4-14-17)12(18)16-7-6-15(2)9-11(16)8-13/h3-5,10-11H,6-9,13H2,1-2H3.
What are the key properties of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-pyrazol-1-ylpropan-1-one?
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-pyrazol-1-ylpropan-1-one has a molecular weight of 251.33 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 80504803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).