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

C20H19N3O4 — CID 2079545

IUPAC3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESC=CCn1c(C)cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c1C
InChIInChI=1S/C20H19N3O4/c1-4-9-22-12(2)10-16(13(22)3)17(24)11-23-19(25)15-8-6-5-7-14(15)18(21-23)20(26)27/h4-8,10H,1,9,11H2,2-3H3,(H,26,27)
InChIKeyXMFCRGZKGLVMKD-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.58
Rot. Bonds6

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

3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2079545) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2079545
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESC=CCn1c(C)cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c1C
InChIInChI=1S/C20H19N3O4/c1-4-9-22-12(2)10-16(13(22)3)17(24)11-23-19(25)15-8-6-5-7-14(15)18(21-23)20(26)27/h4-8,10H,1,9,11H2,2-3H3,(H,26,27)
InChIKeyXMFCRGZKGLVMKD-UHFFFAOYSA-N
XLogP2.58
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2079545) is 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is C=CCn1c(C)cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c1C.
What is the InChIKey of 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is XMFCRGZKGLVMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-4-9-22-12(2)10-16(13(22)3)17(24)11-23-19(25)15-8-6-5-7-14(15)18(21-23)20(26)27/h4-8,10H,1,9,11H2,2-3H3,(H,26,27).
What are the key properties of 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of 2.58, 6 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-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2079545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).