3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C23H19N3O4 — CID 4274216

IUPAC3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C23H19N3O4/c1-14-12-19(15(2)26(14)16-8-4-3-5-9-16)20(27)13-25-22(28)18-11-7-6-10-17(18)21(24-25)23(29)30/h3-12H,13H2,1-2H3,(H,29,30)
InChIKeyUNRMQKCBBMBJGL-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.39
Rot. Bonds5

About 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 4274216) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID4274216
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C23H19N3O4/c1-14-12-19(15(2)26(14)16-8-4-3-5-9-16)20(27)13-25-22(28)18-11-7-6-10-17(18)21(24-25)23(29)30/h3-12H,13H2,1-2H3,(H,29,30)
InChIKeyUNRMQKCBBMBJGL-UHFFFAOYSA-N
XLogP3.39
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 4274216) is 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1-c1ccccc1.
What is the InChIKey of 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is UNRMQKCBBMBJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-14-12-19(15(2)26(14)16-8-4-3-5-9-16)20(27)13-25-22(28)18-11-7-6-10-17(18)21(24-25)23(29)30/h3-12H,13H2,1-2H3,(H,29,30).
What are the key properties of 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 401.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 4274216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).