3-[methyl(1H-pyrazol-5-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride

C12H23Cl2N5O — CID 120982759

IUPAC3-[methyl(1H-pyrazol-5-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride
SMILESCN(CCC(=O)N1CCNCC1)Cc1ccn[nH]1.Cl.Cl
InChIInChI=1S/C12H21N5O.2ClH/c1-16(10-11-2-4-14-15-11)7-3-12(18)17-8-5-13-6-9-17;;/h2,4,13H,3,5-10H2,1H3,(H,14,15);2*1H
InChIKeyZSFCQGKZXIIYED-UHFFFAOYSA-N
MW324.26 g/mol
LogP0.51
Rot. Bonds5

About 3-[methyl(1H-pyrazol-5-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride

3-[methyl(1H-pyrazol-5-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride (PubChem CID 120982759) has the molecular formula C12H23Cl2N5O and a molecular weight of 324.26 g/mol. Its IUPAC name is 3-[methyl(1H-pyrazol-5-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-[methyl(1H-pyrazol-5-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride
PubChem CID120982759
Molecular FormulaC12H23Cl2N5O
Molecular Weight324.26 g/mol
Exact Mass323.13
IUPAC Name3-[methyl(1H-pyrazol-5-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride
SMILESCN(CCC(=O)N1CCNCC1)Cc1ccn[nH]1.Cl.Cl
InChIInChI=1S/C12H21N5O.2ClH/c1-16(10-11-2-4-14-15-11)7-3-12(18)17-8-5-13-6-9-17;;/h2,4,13H,3,5-10H2,1H3,(H,14,15);2*1H
InChIKeyZSFCQGKZXIIYED-UHFFFAOYSA-N
XLogP0.51
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980411
3-[methyl(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one
CID 55085672
3-[methyl(pyrazin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982556
3-[(2-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 62543752
3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1-piperazin-1-ylpropan-1-one
CID 63013604
N-methyl-4-piperazin-1-ylsulfonyl-N-(1H-pyrazol-5-ylmethyl)benzamide;hydrochloride
CID 154897636
3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980775
1-(4-methylpiperazin-1-yl)-2-(1H-pyrazol-5-yl)ethanone
CID 84579292
3-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982623
2-[methyl(pyridin-4-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 61018269
N-methyl-4-[[methyl-(3-oxo-3-piperazin-1-ylpropyl)amino]methyl]benzamide
CID 120980533
3-[(2,4-difluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120980650

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(1H-pyrazol-5-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
The IUPAC name of 3-[methyl(1H-pyrazol-5-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride (CID 120982759) is 3-[methyl(1H-pyrazol-5-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride.
What is the SMILES notation for 3-[methyl(1H-pyrazol-5-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
The canonical SMILES for 3-[methyl(1H-pyrazol-5-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride is CN(CCC(=O)N1CCNCC1)Cc1ccn[nH]1.Cl.Cl.
What is the InChIKey of 3-[methyl(1H-pyrazol-5-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
The InChIKey is ZSFCQGKZXIIYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O.2ClH/c1-16(10-11-2-4-14-15-11)7-3-12(18)17-8-5-13-6-9-17;;/h2,4,13H,3,5-10H2,1H3,(H,14,15);2*1H.
What are the key properties of 3-[methyl(1H-pyrazol-5-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
3-[methyl(1H-pyrazol-5-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride has a molecular weight of 324.26 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(1H-pyrazol-5-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride is sourced from PubChem (CID 120982759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).