[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate

C20H19N3O4 — CID 55734951

IUPAC[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc(=O)n(C)n2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H19N3O4/c1-13-11-16(14(2)23(13)15-7-5-4-6-8-15)18(24)12-27-20(26)17-9-10-19(25)22(3)21-17/h4-11H,12H2,1-3H3
InChIKeyPORUSGZCMWPWMT-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.23
Rot. Bonds5

About [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate (PubChem CID 55734951) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
PubChem CID55734951
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc(=O)n(C)n2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H19N3O4/c1-13-11-16(14(2)23(13)15-7-5-4-6-8-15)18(24)12-27-20(26)17-9-10-19(25)22(3)21-17/h4-11H,12H2,1-3H3
InChIKeyPORUSGZCMWPWMT-UHFFFAOYSA-N
XLogP2.23
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55998812
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734889
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 3906073
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 2628132
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 4802652
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 16523381
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 3630921
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528446
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 4839540
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 3616050
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 2624548
[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 7776708

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate (CID 55734951) is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate is Cc1cc(C(=O)COC(=O)c2ccc(=O)n(C)n2)c(C)n1-c1ccccc1.
What is the InChIKey of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate?
The InChIKey is PORUSGZCMWPWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-13-11-16(14(2)23(13)15-7-5-4-6-8-15)18(24)12-27-20(26)17-9-10-19(25)22(3)21-17/h4-11H,12H2,1-3H3.
What are the key properties of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate?
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 55734951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).