2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(1H-pyrazol-5-ylmethyl)acetamide

C21H27N5O3 — CID 70781161

IUPAC2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(1H-pyrazol-5-ylmethyl)acetamide
SMILESCCCCN1CCN(C(C(=O)N(C)Cc2ccn[nH]2)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C21H27N5O3/c1-3-4-12-25-13-14-26(21(29)20(25)28)18(16-8-6-5-7-9-16)19(27)24(2)15-17-10-11-22-23-17/h5-11,18H,3-4,12-15H2,1-2H3,(H,22,23)
InChIKeyLZYDAOFXCCJDJC-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.58
Rot. Bonds8

About 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(1H-pyrazol-5-ylmethyl)acetamide

2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(1H-pyrazol-5-ylmethyl)acetamide (PubChem CID 70781161) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(1H-pyrazol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(1H-pyrazol-5-ylmethyl)acetamide
PubChem CID70781161
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(1H-pyrazol-5-ylmethyl)acetamide
SMILESCCCCN1CCN(C(C(=O)N(C)Cc2ccn[nH]2)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C21H27N5O3/c1-3-4-12-25-13-14-26(21(29)20(25)28)18(16-8-6-5-7-9-16)19(27)24(2)15-17-10-11-22-23-17/h5-11,18H,3-4,12-15H2,1-2H3,(H,22,23)
InChIKeyLZYDAOFXCCJDJC-UHFFFAOYSA-N
XLogP1.58
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(1H-pyrazol-5-ylmethyl)acetamide?
The IUPAC name of 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(1H-pyrazol-5-ylmethyl)acetamide (CID 70781161) is 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(1H-pyrazol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(1H-pyrazol-5-ylmethyl)acetamide?
The canonical SMILES for 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(1H-pyrazol-5-ylmethyl)acetamide is CCCCN1CCN(C(C(=O)N(C)Cc2ccn[nH]2)c2ccccc2)C(=O)C1=O.
What is the InChIKey of 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(1H-pyrazol-5-ylmethyl)acetamide?
The InChIKey is LZYDAOFXCCJDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-3-4-12-25-13-14-26(21(29)20(25)28)18(16-8-6-5-7-9-16)19(27)24(2)15-17-10-11-22-23-17/h5-11,18H,3-4,12-15H2,1-2H3,(H,22,23).
What are the key properties of 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(1H-pyrazol-5-ylmethyl)acetamide?
2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(1H-pyrazol-5-ylmethyl)acetamide has a molecular weight of 397.48 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(1H-pyrazol-5-ylmethyl)acetamide is sourced from PubChem (CID 70781161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).