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

C23H22N6O — CID 109123091

IUPAC3-[[6-(4-benzylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)nn2)c1
InChIInChI=1S/C23H22N6O/c24-16-19-7-4-8-20(15-19)25-22-10-9-21(26-27-22)23(30)29-13-11-28(12-14-29)17-18-5-2-1-3-6-18/h1-10,15H,11-14,17H2,(H,25,27)
InChIKeyQKSBTIKQUFIGKD-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.05
Rot. Bonds5

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

3-[[6-(4-benzylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile (PubChem CID 109123091) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-[[6-(4-benzylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-(4-benzylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile
PubChem CID109123091
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name3-[[6-(4-benzylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)nn2)c1
InChIInChI=1S/C23H22N6O/c24-16-19-7-4-8-20(15-19)25-22-10-9-21(26-27-22)23(30)29-13-11-28(12-14-29)17-18-5-2-1-3-6-18/h1-10,15H,11-14,17H2,(H,25,27)
InChIKeyQKSBTIKQUFIGKD-UHFFFAOYSA-N
XLogP3.05
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[6-(4-benzylpiperidine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile
CID 109125780
3-[[6-(4-acetylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile
CID 109117337
3-[[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112862218
(4-ethylpiperazin-1-yl)-[6-(3-methylanilino)pyridazin-3-yl]methanone
CID 109116683
N-benzyl-6-(3-cyanoanilino)-N-propan-2-ylpyridazine-3-carboxamide
CID 109125140
6-(3-cyanoanilino)-N-(4-cyanophenyl)pyridazine-3-carboxamide
CID 109130370
6-(3-cyanoanilino)-N-(2-morpholin-4-ylethyl)pyridazine-3-carboxamide
CID 109115775
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
6-(benzylamino)-N-(3-cyanophenyl)pyridazine-3-carboxamide
CID 109117831
3-[[2-(4-ethylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
CID 109208546
3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 35254536
N-(2-bromophenyl)-6-(3-cyanoanilino)pyridazine-3-carboxamide
CID 109130131

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-benzylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-(4-benzylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile (CID 109123091) is 3-[[6-(4-benzylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-(4-benzylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-(4-benzylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile is N#Cc1cccc(Nc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)nn2)c1.
What is the InChIKey of 3-[[6-(4-benzylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile?
The InChIKey is QKSBTIKQUFIGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c24-16-19-7-4-8-20(15-19)25-22-10-9-21(26-27-22)23(30)29-13-11-28(12-14-29)17-18-5-2-1-3-6-18/h1-10,15H,11-14,17H2,(H,25,27).
What are the key properties of 3-[[6-(4-benzylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile?
3-[[6-(4-benzylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile has a molecular weight of 398.47 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-benzylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile is sourced from PubChem (CID 109123091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).