4-(2-acetyl-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)benzonitrile

C21H15N3O3 — CID 102197951

IUPAC4-(2-acetyl-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)benzonitrile
SMILESCC(=O)C1=C(C)n2c(=O)c3ccccc3c(=O)n2C1c1ccc(C#N)cc1
InChIInChI=1S/C21H15N3O3/c1-12-18(13(2)25)19(15-9-7-14(11-22)8-10-15)24-21(27)17-6-4-3-5-16(17)20(26)23(12)24/h3-10,19H,1-2H3
InChIKeyISHVSPSLKIETEK-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.46
Rot. Bonds2

About 4-(2-acetyl-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)benzonitrile

4-(2-acetyl-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)benzonitrile (PubChem CID 102197951) has the molecular formula C21H15N3O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 4-(2-acetyl-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-acetyl-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)benzonitrile
PubChem CID102197951
Molecular FormulaC21H15N3O3
Molecular Weight357.37 g/mol
Exact Mass357.11
IUPAC Name4-(2-acetyl-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)benzonitrile
SMILESCC(=O)C1=C(C)n2c(=O)c3ccccc3c(=O)n2C1c1ccc(C#N)cc1
InChIInChI=1S/C21H15N3O3/c1-12-18(13(2)25)19(15-9-7-14(11-22)8-10-15)24-21(27)17-6-4-3-5-16(17)20(26)23(12)24/h3-10,19H,1-2H3
InChIKeyISHVSPSLKIETEK-UHFFFAOYSA-N
XLogP2.46
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-acetyl-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)benzonitrile?
The IUPAC name of 4-(2-acetyl-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)benzonitrile (CID 102197951) is 4-(2-acetyl-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)benzonitrile.
What is the SMILES notation for 4-(2-acetyl-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)benzonitrile?
The canonical SMILES for 4-(2-acetyl-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)benzonitrile is CC(=O)C1=C(C)n2c(=O)c3ccccc3c(=O)n2C1c1ccc(C#N)cc1.
What is the InChIKey of 4-(2-acetyl-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)benzonitrile?
The InChIKey is ISHVSPSLKIETEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3/c1-12-18(13(2)25)19(15-9-7-14(11-22)8-10-15)24-21(27)17-6-4-3-5-16(17)20(26)23(12)24/h3-10,19H,1-2H3.
What are the key properties of 4-(2-acetyl-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)benzonitrile?
4-(2-acetyl-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)benzonitrile has a molecular weight of 357.37 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetyl-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)benzonitrile is sourced from PubChem (CID 102197951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).