3-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C25H22ClN3O4 — CID 2080574

IUPAC3-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN3O4/c1-15-13-21(16(2)28(15)12-11-17-7-9-18(26)10-8-17)22(30)14-29-24(31)20-6-4-3-5-19(20)23(27-29)25(32)33/h3-10,13H,11-12,14H2,1-2H3,(H,32,33)
InChIKeyMGRNCNYPMQHCIO-UHFFFAOYSA-N
MW463.92 g/mol
LogP4.29
Rot. Bonds7

About 3-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2080574) has the molecular formula C25H22ClN3O4 and a molecular weight of 463.92 g/mol. Its IUPAC name is 3-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2080574
Molecular FormulaC25H22ClN3O4
Molecular Weight463.92 g/mol
Exact Mass463.13
IUPAC Name3-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN3O4/c1-15-13-21(16(2)28(15)12-11-17-7-9-18(26)10-8-17)22(30)14-29-24(31)20-6-4-3-5-19(20)23(27-29)25(32)33/h3-10,13H,11-12,14H2,1-2H3,(H,32,33)
InChIKeyMGRNCNYPMQHCIO-UHFFFAOYSA-N
XLogP4.29
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-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-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2080574) is 3-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1CCc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is MGRNCNYPMQHCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4/c1-15-13-21(16(2)28(15)12-11-17-7-9-18(26)10-8-17)22(30)14-29-24(31)20-6-4-3-5-19(20)23(27-29)25(32)33/h3-10,13H,11-12,14H2,1-2H3,(H,32,33).
What are the key properties of 3-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 463.92 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2080574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).