3-[[6-(4-acetylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile

C18H18N6O2 — CID 109117337

IUPAC3-[[6-(4-acetylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile
SMILESCC(=O)N1CCN(C(=O)c2ccc(Nc3cccc(C#N)c3)nn2)CC1
InChIInChI=1S/C18H18N6O2/c1-13(25)23-7-9-24(10-8-23)18(26)16-5-6-17(22-21-16)20-15-4-2-3-14(11-15)12-19/h2-6,11H,7-10H2,1H3,(H,20,22)
InChIKeyPILNROUNNNRFNG-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.40
Rot. Bonds3

About 3-[[6-(4-acetylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile

3-[[6-(4-acetylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile (PubChem CID 109117337) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 3-[[6-(4-acetylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-(4-acetylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile
PubChem CID109117337
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name3-[[6-(4-acetylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile
SMILESCC(=O)N1CCN(C(=O)c2ccc(Nc3cccc(C#N)c3)nn2)CC1
InChIInChI=1S/C18H18N6O2/c1-13(25)23-7-9-24(10-8-23)18(26)16-5-6-17(22-21-16)20-15-4-2-3-14(11-15)12-19/h2-6,11H,7-10H2,1H3,(H,20,22)
InChIKeyPILNROUNNNRFNG-UHFFFAOYSA-N
XLogP1.40
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[6-(4-benzylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile
CID 109123091
3-[[6-(4-benzylpiperidine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile
CID 109125780
1-[3-[[6-(4-methylpiperazine-1-carbonyl)pyridazin-3-yl]amino]phenyl]ethanone
CID 109116415
3-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 109345240
6-(3-cyanoanilino)-N-(4-cyanophenyl)pyridazine-3-carboxamide
CID 109130370
6-(3-cyanoanilino)-N,N-dipropylpyridazine-3-carboxamide
CID 109126285
1-[3-[[6-(morpholine-4-carbonyl)pyridazin-3-yl]amino]phenyl]ethanone
CID 109114743
(4-ethylpiperazin-1-yl)-[6-(3-methylanilino)pyridazin-3-yl]methanone
CID 109116683
N-(3-chloro-4-methylphenyl)-6-(3-cyanoanilino)pyridazine-3-carboxamide
CID 109128993
6-(4-acetylanilino)-N-(3-cyanophenyl)pyridazine-3-carboxamide
CID 109129841
6-(3-cyanoanilino)-N-(4-fluorophenyl)pyridazine-3-carboxamide
CID 109128566
3-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzonitrile
CID 109196849

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-acetylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-(4-acetylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile (CID 109117337) is 3-[[6-(4-acetylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-(4-acetylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-(4-acetylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile is CC(=O)N1CCN(C(=O)c2ccc(Nc3cccc(C#N)c3)nn2)CC1.
What is the InChIKey of 3-[[6-(4-acetylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile?
The InChIKey is PILNROUNNNRFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-13(25)23-7-9-24(10-8-23)18(26)16-5-6-17(22-21-16)20-15-4-2-3-14(11-15)12-19/h2-6,11H,7-10H2,1H3,(H,20,22).
What are the key properties of 3-[[6-(4-acetylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile?
3-[[6-(4-acetylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile has a molecular weight of 350.38 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-acetylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile is sourced from PubChem (CID 109117337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).