4-oxo-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]phthalazine-1-carboxylic acid

C18H17N3O4 — CID 2080169

IUPAC4-oxo-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]phthalazine-1-carboxylic acid
SMILESCc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1C
InChIInChI=1S/C18H17N3O4/c1-10-8-14(11(2)20(10)3)15(22)9-21-17(23)13-7-5-4-6-12(13)16(19-21)18(24)25/h4-8H,9H2,1-3H3,(H,24,25)
InChIKeyOBJQUEBUWASXNP-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.93
Rot. Bonds4

About 4-oxo-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]phthalazine-1-carboxylic acid

4-oxo-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]phthalazine-1-carboxylic acid (PubChem CID 2080169) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 4-oxo-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]phthalazine-1-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]phthalazine-1-carboxylic acid
PubChem CID2080169
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name4-oxo-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]phthalazine-1-carboxylic acid
SMILESCc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1C
InChIInChI=1S/C18H17N3O4/c1-10-8-14(11(2)20(10)3)15(22)9-21-17(23)13-7-5-4-6-12(13)16(19-21)18(24)25/h4-8H,9H2,1-3H3,(H,24,25)
InChIKeyOBJQUEBUWASXNP-UHFFFAOYSA-N
XLogP1.93
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]phthalazine-1-carboxylic acid?
The IUPAC name of 4-oxo-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]phthalazine-1-carboxylic acid (CID 2080169) is 4-oxo-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]phthalazine-1-carboxylic acid.
What is the SMILES notation for 4-oxo-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]phthalazine-1-carboxylic acid?
The canonical SMILES for 4-oxo-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]phthalazine-1-carboxylic acid is Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1C.
What is the InChIKey of 4-oxo-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]phthalazine-1-carboxylic acid?
The InChIKey is OBJQUEBUWASXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-10-8-14(11(2)20(10)3)15(22)9-21-17(23)13-7-5-4-6-12(13)16(19-21)18(24)25/h4-8H,9H2,1-3H3,(H,24,25).
What are the key properties of 4-oxo-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]phthalazine-1-carboxylic acid?
4-oxo-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]phthalazine-1-carboxylic acid has a molecular weight of 339.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]phthalazine-1-carboxylic acid is sourced from PubChem (CID 2080169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).