[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate

C26H25N3O4 — CID 3906073

IUPAC[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)c2ccccc2c1=O
InChIInChI=1S/C26H25N3O4/c1-4-14-28-25(31)21-13-9-8-12-20(21)24(27-28)26(32)33-16-23(30)22-15-17(2)29(18(22)3)19-10-6-5-7-11-19/h5-13,15H,4,14,16H2,1-3H3
InChIKeyJPDKMPSPGVCNHP-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.25
Rot. Bonds7

About [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (PubChem CID 3906073) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
PubChem CID3906073
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)c2ccccc2c1=O
InChIInChI=1S/C26H25N3O4/c1-4-14-28-25(31)21-13-9-8-12-20(21)24(27-28)26(32)33-16-23(30)22-15-17(2)29(18(22)3)19-10-6-5-7-11-19/h5-13,15H,4,14,16H2,1-3H3
InChIKeyJPDKMPSPGVCNHP-UHFFFAOYSA-N
XLogP4.25
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.25
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-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502473
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2493539
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 3616050
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 42966054
[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509809
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734951
N'-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 26876179
phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 3922518
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675068
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2680401
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602836
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 46814496

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (CID 3906073) is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate is CCCn1nc(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)c2ccccc2c1=O.
What is the InChIKey of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The InChIKey is JPDKMPSPGVCNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-4-14-28-25(31)21-13-9-8-12-20(21)24(27-28)26(32)33-16-23(30)22-15-17(2)29(18(22)3)19-10-6-5-7-11-19/h5-13,15H,4,14,16H2,1-3H3.
What are the key properties of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 4.25, 7 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] 4-oxo-3-propylphthalazine-1-carboxylate is sourced from PubChem (CID 3906073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).