N-butyl-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide

C17H21N3O2 — CID 5099386

IUPACN-butyl-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCCCCNC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O
InChIInChI=1S/C17H21N3O2/c1-3-4-11-18-16(21)12-20-17(22)10-9-15(19-20)14-7-5-13(2)6-8-14/h5-10H,3-4,11-12H2,1-2H3,(H,18,21)
InChIKeyHAQYVPJWBAERFQ-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.14
Rot. Bonds6

About N-butyl-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide

N-butyl-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 5099386) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is N-butyl-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
PubChem CID5099386
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC NameN-butyl-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCCCCNC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O
InChIInChI=1S/C17H21N3O2/c1-3-4-11-18-16(21)12-20-17(22)10-9-15(19-20)14-7-5-13(2)6-8-14/h5-10H,3-4,11-12H2,1-2H3,(H,18,21)
InChIKeyHAQYVPJWBAERFQ-UHFFFAOYSA-N
XLogP2.14
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-butyl-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide (CID 5099386) is N-butyl-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-butyl-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-butyl-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide is CCCCNC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O.
What is the InChIKey of N-butyl-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide?
The InChIKey is HAQYVPJWBAERFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-3-4-11-18-16(21)12-20-17(22)10-9-15(19-20)14-7-5-13(2)6-8-14/h5-10H,3-4,11-12H2,1-2H3,(H,18,21).
What are the key properties of N-butyl-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide?
N-butyl-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide has a molecular weight of 299.37 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 5099386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).