3-amino-1-butyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile

C16H16N4O2 — CID 134959251

IUPAC3-amino-1-butyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile
SMILESCCCCC1C(C#N)=C(N)n2c(=O)c3ccccc3c(=O)n21
InChIInChI=1S/C16H16N4O2/c1-2-3-8-13-12(9-17)14(18)20-16(22)11-7-5-4-6-10(11)15(21)19(13)20/h4-7,13H,2-3,8,18H2,1H3
InChIKeyZLJRUFXGPKTGDE-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.56
Rot. Bonds3

About 3-amino-1-butyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile

3-amino-1-butyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile (PubChem CID 134959251) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-amino-1-butyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile.

Molecular Properties

Compound Name3-amino-1-butyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile
PubChem CID134959251
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name3-amino-1-butyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile
SMILESCCCCC1C(C#N)=C(N)n2c(=O)c3ccccc3c(=O)n21
InChIInChI=1S/C16H16N4O2/c1-2-3-8-13-12(9-17)14(18)20-16(22)11-7-5-4-6-10(11)15(21)19(13)20/h4-7,13H,2-3,8,18H2,1H3
InChIKeyZLJRUFXGPKTGDE-UHFFFAOYSA-N
XLogP1.56
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-amino-1-butyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-butyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile?
The IUPAC name of 3-amino-1-butyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile (CID 134959251) is 3-amino-1-butyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile.
What is the SMILES notation for 3-amino-1-butyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile?
The canonical SMILES for 3-amino-1-butyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile is CCCCC1C(C#N)=C(N)n2c(=O)c3ccccc3c(=O)n21.
What is the InChIKey of 3-amino-1-butyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile?
The InChIKey is ZLJRUFXGPKTGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-2-3-8-13-12(9-17)14(18)20-16(22)11-7-5-4-6-10(11)15(21)19(13)20/h4-7,13H,2-3,8,18H2,1H3.
What are the key properties of 3-amino-1-butyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile?
3-amino-1-butyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile has a molecular weight of 296.33 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-butyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile is sourced from PubChem (CID 134959251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).