4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]phthalazine-1-carboxylic acid

C19H17N3O4 — CID 2998102

IUPAC4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]phthalazine-1-carboxylic acid
SMILESCC(NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C19H17N3O4/c1-12(13-7-3-2-4-8-13)20-16(23)11-22-18(24)15-10-6-5-9-14(15)17(21-22)19(25)26/h2-10,12H,11H2,1H3,(H,20,23)(H,25,26)
InChIKeySFQDHDZFNAZHDC-UHFFFAOYSA-N
MW351.36 g/mol
LogP1.97
Rot. Bonds5

About 4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]phthalazine-1-carboxylic acid

4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]phthalazine-1-carboxylic acid (PubChem CID 2998102) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]phthalazine-1-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]phthalazine-1-carboxylic acid
PubChem CID2998102
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]phthalazine-1-carboxylic acid
SMILESCC(NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C19H17N3O4/c1-12(13-7-3-2-4-8-13)20-16(23)11-22-18(24)15-10-6-5-9-14(15)17(21-22)19(25)26/h2-10,12H,11H2,1H3,(H,20,23)(H,25,26)
InChIKeySFQDHDZFNAZHDC-UHFFFAOYSA-N
XLogP1.97
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-Benzyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
CID 2385994
3-Methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxylic acid
CID 704992
3-[2-(Azepan-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2086598
4-oxo-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]phthalazine-1-carboxylic Acid
CID 2125860
3-[2-(2,5-Difluorophenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2537012
[2-(cyclohexylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530763
4-{[2-(4-Fluoro-benzoylamino)-acetyl]-hydrazono}-4-phenyl-butyric acid
CID 9638093
N-Benzyl-2-(4-methyl-1-oxo-1H-phthalazin-2-yl)-acetamide
CID 589822
2-(4-methyl-1-oxophthalazin-2(1H)-yl)-N-(1-phenylethyl)acetamide
CID 661228
3-methyl-4-oxo-N-(1-phenylethyl)phthalazine-1-carboxamide
CID 2955469
3-[2-(2,4-Difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2429165
3-Ethyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
CID 2388831

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]phthalazine-1-carboxylic acid?
The IUPAC name of 4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]phthalazine-1-carboxylic acid (CID 2998102) is 4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]phthalazine-1-carboxylic acid.
What is the SMILES notation for 4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]phthalazine-1-carboxylic acid?
The canonical SMILES for 4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]phthalazine-1-carboxylic acid is CC(NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)c1ccccc1.
What is the InChIKey of 4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]phthalazine-1-carboxylic acid?
The InChIKey is SFQDHDZFNAZHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-12(13-7-3-2-4-8-13)20-16(23)11-22-18(24)15-10-6-5-9-14(15)17(21-22)19(25)26/h2-10,12H,11H2,1H3,(H,20,23)(H,25,26).
What are the key properties of 4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]phthalazine-1-carboxylic acid?
4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]phthalazine-1-carboxylic acid has a molecular weight of 351.36 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]phthalazine-1-carboxylic acid is sourced from PubChem (CID 2998102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).