N-butyl-2-[3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-6-oxopyridazin-1-yl]acetamide

C24H27ClN4O3 — CID 67722272

IUPACN-butyl-2-[3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-6-oxopyridazin-1-yl]acetamide
SMILESCCCCNC(=O)Cn1nc(Cc2cc(C)c(C(=O)c3ccc(Cl)cc3)n2C)ccc1=O
InChIInChI=1S/C24H27ClN4O3/c1-4-5-12-26-21(30)15-29-22(31)11-10-19(27-29)14-20-13-16(2)23(28(20)3)24(32)17-6-8-18(25)9-7-17/h6-11,13H,4-5,12,14-15H2,1-3H3,(H,26,30)
InChIKeyCXSARICNCAMBAN-UHFFFAOYSA-N
MW454.96 g/mol
LogP3.28
Rot. Bonds9

About N-butyl-2-[3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-6-oxopyridazin-1-yl]acetamide

N-butyl-2-[3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-6-oxopyridazin-1-yl]acetamide (PubChem CID 67722272) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is N-butyl-2-[3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-6-oxopyridazin-1-yl]acetamide
PubChem CID67722272
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC NameN-butyl-2-[3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-6-oxopyridazin-1-yl]acetamide
SMILESCCCCNC(=O)Cn1nc(Cc2cc(C)c(C(=O)c3ccc(Cl)cc3)n2C)ccc1=O
InChIInChI=1S/C24H27ClN4O3/c1-4-5-12-26-21(30)15-29-22(31)11-10-19(27-29)14-20-13-16(2)23(28(20)3)24(32)17-6-8-18(25)9-7-17/h6-11,13H,4-5,12,14-15H2,1-3H3,(H,26,30)
InChIKeyCXSARICNCAMBAN-UHFFFAOYSA-N
XLogP3.28
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-butyl-2-[3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-6-oxopyridazin-1-yl]acetamide (CID 67722272) is N-butyl-2-[3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-butyl-2-[3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-butyl-2-[3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-6-oxopyridazin-1-yl]acetamide is CCCCNC(=O)Cn1nc(Cc2cc(C)c(C(=O)c3ccc(Cl)cc3)n2C)ccc1=O.
What is the InChIKey of N-butyl-2-[3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-6-oxopyridazin-1-yl]acetamide?
The InChIKey is CXSARICNCAMBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-4-5-12-26-21(30)15-29-22(31)11-10-19(27-29)14-20-13-16(2)23(28(20)3)24(32)17-6-8-18(25)9-7-17/h6-11,13H,4-5,12,14-15H2,1-3H3,(H,26,30).
What are the key properties of N-butyl-2-[3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-6-oxopyridazin-1-yl]acetamide?
N-butyl-2-[3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-6-oxopyridazin-1-yl]acetamide has a molecular weight of 454.96 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 67722272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).