[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone

C20H28N4O2 — CID 96575442

IUPAC[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2CO)n(C)n1
InChIInChI=1S/C20H28N4O2/c1-15(2)18-11-19(22(3)21-18)20(26)24-10-9-23(13-17(24)14-25)12-16-7-5-4-6-8-16/h4-8,11,15,17,25H,9-10,12-14H2,1-3H3/t17-/m0/s1
InChIKeyNYRFISVTOQOYRY-KRWDZBQOSA-N
MW356.47 g/mol
LogP1.86
Rot. Bonds5

About [(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone

[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone (PubChem CID 96575442) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is [(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
PubChem CID96575442
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2CO)n(C)n1
InChIInChI=1S/C20H28N4O2/c1-15(2)18-11-19(22(3)21-18)20(26)24-10-9-23(13-17(24)14-25)12-16-7-5-4-6-8-16/h4-8,11,15,17,25H,9-10,12-14H2,1-3H3/t17-/m0/s1
InChIKeyNYRFISVTOQOYRY-KRWDZBQOSA-N
XLogP1.86
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 96575441
3-[(2S)-4-benzyl-2-(hydroxymethyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
CID 97153532
(2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid
CID 71268527
[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 139007099
[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(2-methylimidazo[1,2-a]pyridin-6-yl)methanone
CID 96578541
[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(2-methylimidazo[1,2-a]pyridin-6-yl)methanone
CID 70761813
(1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133120663
(4-benzylpiperazin-1-yl)-(2,5-dimethylpyrazol-3-yl)methanone
CID 59382180
(2S)-4-benzyl-2-ethylpiperazine-1-carboxylic acid
CID 67131699
[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 97329931
2-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 84588894
(1,4-dibenzylpiperazin-2-yl)methanol
CID 10827800

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
The IUPAC name of [(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone (CID 96575442) is [(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone.
What is the SMILES notation for [(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
The canonical SMILES for [(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone is CC(C)c1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2CO)n(C)n1.
What is the InChIKey of [(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
The InChIKey is NYRFISVTOQOYRY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-15(2)18-11-19(22(3)21-18)20(26)24-10-9-23(13-17(24)14-25)12-16-7-5-4-6-8-16/h4-8,11,15,17,25H,9-10,12-14H2,1-3H3/t17-/m0/s1.
What are the key properties of [(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone has a molecular weight of 356.47 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone is sourced from PubChem (CID 96575442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).