2-[3-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-6-oxopyridazin-1-yl]-N-methylacetamide

C21H21ClN4O3 — CID 54067742

IUPAC2-[3-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-6-oxopyridazin-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1nc(C(C)c2cc(C)c(C(=O)c3ccc(Cl)cc3)[nH]2)ccc1=O
InChIInChI=1S/C21H21ClN4O3/c1-12-10-17(24-20(12)21(29)14-4-6-15(22)7-5-14)13(2)16-8-9-19(28)26(25-16)11-18(27)23-3/h4-10,13,24H,11H2,1-3H3,(H,23,27)
InChIKeyMEFPCSORYILAMS-UHFFFAOYSA-N
MW412.88 g/mol
LogP2.66
Rot. Bonds6

About 2-[3-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-6-oxopyridazin-1-yl]-N-methylacetamide

2-[3-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-6-oxopyridazin-1-yl]-N-methylacetamide (PubChem CID 54067742) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 2-[3-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-6-oxopyridazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-6-oxopyridazin-1-yl]-N-methylacetamide
PubChem CID54067742
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name2-[3-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-6-oxopyridazin-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1nc(C(C)c2cc(C)c(C(=O)c3ccc(Cl)cc3)[nH]2)ccc1=O
InChIInChI=1S/C21H21ClN4O3/c1-12-10-17(24-20(12)21(29)14-4-6-15(22)7-5-14)13(2)16-8-9-19(28)26(25-16)11-18(27)23-3/h4-10,13,24H,11H2,1-3H3,(H,23,27)
InChIKeyMEFPCSORYILAMS-UHFFFAOYSA-N
XLogP2.66
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-6-oxopyridazin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[3-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-6-oxopyridazin-1-yl]-N-methylacetamide (CID 54067742) is 2-[3-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-6-oxopyridazin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-6-oxopyridazin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-6-oxopyridazin-1-yl]-N-methylacetamide is CNC(=O)Cn1nc(C(C)c2cc(C)c(C(=O)c3ccc(Cl)cc3)[nH]2)ccc1=O.
What is the InChIKey of 2-[3-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-6-oxopyridazin-1-yl]-N-methylacetamide?
The InChIKey is MEFPCSORYILAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-12-10-17(24-20(12)21(29)14-4-6-15(22)7-5-14)13(2)16-8-9-19(28)26(25-16)11-18(27)23-3/h4-10,13,24H,11H2,1-3H3,(H,23,27).
What are the key properties of 2-[3-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-6-oxopyridazin-1-yl]-N-methylacetamide?
2-[3-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-6-oxopyridazin-1-yl]-N-methylacetamide has a molecular weight of 412.88 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-6-oxopyridazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 54067742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).