3-amino-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride

C15H30Cl3N5O — CID 119903213

IUPAC3-amino-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride
SMILESCc1nn(C)c(C)c1CN1CCN(C(=O)CC(C)N)CC1.Cl.Cl.Cl
InChIInChI=1S/C15H27N5O.3ClH/c1-11(16)9-15(21)20-7-5-19(6-8-20)10-14-12(2)17-18(4)13(14)3;;;/h11H,5-10,16H2,1-4H3;3*1H
InChIKeyPPZPGQNQPKAUIS-UHFFFAOYSA-N
MW402.80 g/mol
LogP1.68
Rot. Bonds4

About 3-amino-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride

3-amino-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride (PubChem CID 119903213) has the molecular formula C15H30Cl3N5O and a molecular weight of 402.80 g/mol. Its IUPAC name is 3-amino-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride
PubChem CID119903213
Molecular FormulaC15H30Cl3N5O
Molecular Weight402.80 g/mol
Exact Mass401.15
IUPAC Name3-amino-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride
SMILESCc1nn(C)c(C)c1CN1CCN(C(=O)CC(C)N)CC1.Cl.Cl.Cl
InChIInChI=1S/C15H27N5O.3ClH/c1-11(16)9-15(21)20-7-5-19(6-8-20)10-14-12(2)17-18(4)13(14)3;;;/h11H,5-10,16H2,1-4H3;3*1H
InChIKeyPPZPGQNQPKAUIS-UHFFFAOYSA-N
XLogP1.68
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-amino-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-phenyl-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride
CID 119903167
2-amino-2-(oxan-4-yl)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride
CID 120801673
2-amino-3-phenyl-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 119903178
2-(2-methyl-5-propan-2-ylphenoxy)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 86957718
pyrrolidin-2-yl-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone;trihydrochloride
CID 119903207
3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 119902964
3-amino-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119399329
3-amino-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119891709
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 119518527
3-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119857685
1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-ol
CID 110912836
1-pyrrolidin-1-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 60705236

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride?
The IUPAC name of 3-amino-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride (CID 119903213) is 3-amino-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride.
What is the SMILES notation for 3-amino-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride?
The canonical SMILES for 3-amino-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride is Cc1nn(C)c(C)c1CN1CCN(C(=O)CC(C)N)CC1.Cl.Cl.Cl.
What is the InChIKey of 3-amino-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride?
The InChIKey is PPZPGQNQPKAUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O.3ClH/c1-11(16)9-15(21)20-7-5-19(6-8-20)10-14-12(2)17-18(4)13(14)3;;;/h11H,5-10,16H2,1-4H3;3*1H.
What are the key properties of 3-amino-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride?
3-amino-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride has a molecular weight of 402.80 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride is sourced from PubChem (CID 119903213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).