4-[(2S)-2-amino-3-phenylpropanoyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride

C17H22ClN5O2 — CID 119329138

IUPAC4-[(2S)-2-amino-3-phenylpropanoyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride
SMILESCl.Cn1cc(N2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2=O)cn1
InChIInChI=1S/C17H21N5O2.ClH/c1-20-11-14(10-19-20)22-8-7-21(12-16(22)23)17(24)15(18)9-13-5-3-2-4-6-13;/h2-6,10-11,15H,7-9,12,18H2,1H3;1H/t15-;/m0./s1
InChIKeyXLYDLTBXHRPLMP-RSAXXLAASA-N
MW363.85 g/mol
LogP0.59
Rot. Bonds4

About 4-[(2S)-2-amino-3-phenylpropanoyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride

4-[(2S)-2-amino-3-phenylpropanoyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride (PubChem CID 119329138) has the molecular formula C17H22ClN5O2 and a molecular weight of 363.85 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-phenylpropanoyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-phenylpropanoyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride
PubChem CID119329138
Molecular FormulaC17H22ClN5O2
Molecular Weight363.85 g/mol
Exact Mass363.15
IUPAC Name4-[(2S)-2-amino-3-phenylpropanoyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride
SMILESCl.Cn1cc(N2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2=O)cn1
InChIInChI=1S/C17H21N5O2.ClH/c1-20-11-14(10-19-20)22-8-7-21(12-16(22)23)17(24)15(18)9-13-5-3-2-4-6-13;/h2-6,10-11,15H,7-9,12,18H2,1H3;1H/t15-;/m0./s1
InChIKeyXLYDLTBXHRPLMP-RSAXXLAASA-N
XLogP0.59
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-amino-3-phenylpropanoyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one
CID 119951749
4-(2-amino-3-phenylpropanoyl)-1-methyl-1,4-diazepan-2-one
CID 102888989
5-[4-[(2S)-2-amino-3-phenylpropanoyl]piperazin-1-yl]-2-methylpyridazin-3-one
CID 91828791
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
4-[(2S)-2-(dimethylamino)-3-methylbutanoyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one
CID 154739436
N-(3-ethylphenyl)-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboxamide
CID 71976492
N-[(3-chlorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboxamide
CID 71924052
N-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 119312989
(2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119831562
(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one
CID 88677274
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(1-phenylcyclobutyl)methyl]piperazine-1-carboximidamide
CID 109433853
(2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-phenylpropan-1-one
CID 61430391

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-phenylpropanoyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride?
The IUPAC name of 4-[(2S)-2-amino-3-phenylpropanoyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride (CID 119329138) is 4-[(2S)-2-amino-3-phenylpropanoyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride.
What is the SMILES notation for 4-[(2S)-2-amino-3-phenylpropanoyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride?
The canonical SMILES for 4-[(2S)-2-amino-3-phenylpropanoyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride is Cl.Cn1cc(N2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2=O)cn1.
What is the InChIKey of 4-[(2S)-2-amino-3-phenylpropanoyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride?
The InChIKey is XLYDLTBXHRPLMP-RSAXXLAASA-N. The full InChI is InChI=1S/C17H21N5O2.ClH/c1-20-11-14(10-19-20)22-8-7-21(12-16(22)23)17(24)15(18)9-13-5-3-2-4-6-13;/h2-6,10-11,15H,7-9,12,18H2,1H3;1H/t15-;/m0./s1.
What are the key properties of 4-[(2S)-2-amino-3-phenylpropanoyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride?
4-[(2S)-2-amino-3-phenylpropanoyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride has a molecular weight of 363.85 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-3-phenylpropanoyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride is sourced from PubChem (CID 119329138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).