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

C20H19N3O4 — CID 2565622

IUPAC3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1C1CC1
InChIInChI=1S/C20H19N3O4/c1-11-9-16(12(2)23(11)13-7-8-13)17(24)10-22-19(25)15-6-4-3-5-14(15)18(21-22)20(26)27/h3-6,9,13H,7-8,10H2,1-2H3,(H,26,27)
InChIKeyWWZCODUPNAXHPZ-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.73
Rot. Bonds5

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

3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2565622) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2565622
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1C1CC1
InChIInChI=1S/C20H19N3O4/c1-11-9-16(12(2)23(11)13-7-8-13)17(24)10-22-19(25)15-6-4-3-5-14(15)18(21-22)20(26)27/h3-6,9,13H,7-8,10H2,1-2H3,(H,26,27)
InChIKeyWWZCODUPNAXHPZ-UHFFFAOYSA-N
XLogP2.73
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2565622) is 3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1C1CC1.
What is the InChIKey of 3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is WWZCODUPNAXHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-11-9-16(12(2)23(11)13-7-8-13)17(24)10-22-19(25)15-6-4-3-5-14(15)18(21-22)20(26)27/h3-6,9,13H,7-8,10H2,1-2H3,(H,26,27).
What are the key properties of 3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2565622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).