3-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid

C20H19N3O5 — CID 16611095

IUPAC3-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)n2nc(C(=O)O)c3ccccc3c2=O)c1C
InChIInChI=1S/C20H19N3O5/c1-9-15(12(4)24)10(2)21-16(9)18(25)11(3)23-19(26)14-8-6-5-7-13(14)17(22-23)20(27)28/h5-8,11,21H,1-4H3,(H,27,28)
InChIKeyBHZIEGHSDIIXDQ-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.69
Rot. Bonds5

About 3-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid

3-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 16611095) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 3-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
PubChem CID16611095
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name3-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)n2nc(C(=O)O)c3ccccc3c2=O)c1C
InChIInChI=1S/C20H19N3O5/c1-9-15(12(4)24)10(2)21-16(9)18(25)11(3)23-19(26)14-8-6-5-7-13(14)17(22-23)20(27)28/h5-8,11,21H,1-4H3,(H,27,28)
InChIKeyBHZIEGHSDIIXDQ-UHFFFAOYSA-N
XLogP2.69
TPSA122.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16539255
3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611116
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46610736
3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16539244
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8945152
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2704449
3-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611111
4-oxo-3-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]phthalazine-1-carboxylic acid
CID 135819550
3-[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16556553
7-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione
CID 40687138
3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611108
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-piperidin-1-ylpropan-1-one
CID 17398141

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid (CID 16611095) is 3-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid is CC(=O)c1c(C)[nH]c(C(=O)C(C)n2nc(C(=O)O)c3ccccc3c2=O)c1C.
What is the InChIKey of 3-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is BHZIEGHSDIIXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-9-15(12(4)24)10(2)21-16(9)18(25)11(3)23-19(26)14-8-6-5-7-13(14)17(22-23)20(27)28/h5-8,11,21H,1-4H3,(H,27,28).
What are the key properties of 3-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
3-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 381.39 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 16611095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).