2-methyl-N-(3-piperazin-1-ylpropyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride

C17H33Cl2N5O — CID 119394606

IUPAC2-methyl-N-(3-piperazin-1-ylpropyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
SMILESCc1nn(C)c(C)c1CC(C)C(=O)NCCCN1CCNCC1.Cl.Cl
InChIInChI=1S/C17H31N5O.2ClH/c1-13(12-16-14(2)20-21(4)15(16)3)17(23)19-6-5-9-22-10-7-18-8-11-22;;/h13,18H,5-12H2,1-4H3,(H,19,23);2*1H
InChIKeyJJDRVXWGZHVSCY-UHFFFAOYSA-N
MW394.39 g/mol
LogP1.47
Rot. Bonds7

About 2-methyl-N-(3-piperazin-1-ylpropyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride

2-methyl-N-(3-piperazin-1-ylpropyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride (PubChem CID 119394606) has the molecular formula C17H33Cl2N5O and a molecular weight of 394.39 g/mol. Its IUPAC name is 2-methyl-N-(3-piperazin-1-ylpropyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride.

Molecular Properties

Compound Name2-methyl-N-(3-piperazin-1-ylpropyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
PubChem CID119394606
Molecular FormulaC17H33Cl2N5O
Molecular Weight394.39 g/mol
Exact Mass393.21
IUPAC Name2-methyl-N-(3-piperazin-1-ylpropyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
SMILESCc1nn(C)c(C)c1CC(C)C(=O)NCCCN1CCNCC1.Cl.Cl
InChIInChI=1S/C17H31N5O.2ClH/c1-13(12-16-14(2)20-21(4)15(16)3)17(23)19-6-5-9-22-10-7-18-8-11-22;;/h13,18H,5-12H2,1-4H3,(H,19,23);2*1H
InChIKeyJJDRVXWGZHVSCY-UHFFFAOYSA-N
XLogP1.47
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid
CID 119170957
2-methyl-N-(3-methylpiperidin-4-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
CID 120555638
(2S)-2-methyl-N-(1-methylpiperidin-4-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95778785
N-(3-piperazin-1-ylpropyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 119394475
2-ethyl-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119393199
4-[[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]methyl]benzoic acid
CID 119165575
2-methyl-N-(3-methylpiperidin-4-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 120555639
1,3-dimethyl-N-[1-oxo-1-(3-piperazin-1-ylpropylamino)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 119394611
N-(2-amino-2-phenylethyl)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
CID 119529693
3-methyl-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid
CID 119170294
2-methyl-N-(5-piperidin-4-yl-1,3-thiazol-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 120998441
N-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 111597045

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-piperazin-1-ylpropyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride?
The IUPAC name of 2-methyl-N-(3-piperazin-1-ylpropyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride (CID 119394606) is 2-methyl-N-(3-piperazin-1-ylpropyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride.
What is the SMILES notation for 2-methyl-N-(3-piperazin-1-ylpropyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride?
The canonical SMILES for 2-methyl-N-(3-piperazin-1-ylpropyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride is Cc1nn(C)c(C)c1CC(C)C(=O)NCCCN1CCNCC1.Cl.Cl.
What is the InChIKey of 2-methyl-N-(3-piperazin-1-ylpropyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride?
The InChIKey is JJDRVXWGZHVSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O.2ClH/c1-13(12-16-14(2)20-21(4)15(16)3)17(23)19-6-5-9-22-10-7-18-8-11-22;;/h13,18H,5-12H2,1-4H3,(H,19,23);2*1H.
What are the key properties of 2-methyl-N-(3-piperazin-1-ylpropyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride?
2-methyl-N-(3-piperazin-1-ylpropyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride has a molecular weight of 394.39 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-piperazin-1-ylpropyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride is sourced from PubChem (CID 119394606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).