4-acetyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)benzonitrile

C18H19N5O — CID 133457654

IUPAC4-acetyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N1CCCN(c2cccnn2)CC1
InChIInChI=1S/C18H19N5O/c1-14(24)16-6-5-15(13-19)12-17(16)22-8-3-9-23(11-10-22)18-4-2-7-20-21-18/h2,4-7,12H,3,8-11H2,1H3
InChIKeyLOCAWVMCCINLHD-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.27
Rot. Bonds3

About 4-acetyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)benzonitrile

4-acetyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)benzonitrile (PubChem CID 133457654) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-acetyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)benzonitrile
PubChem CID133457654
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name4-acetyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N1CCCN(c2cccnn2)CC1
InChIInChI=1S/C18H19N5O/c1-14(24)16-6-5-15(13-19)12-17(16)22-8-3-9-23(11-10-22)18-4-2-7-20-21-18/h2,4-7,12H,3,8-11H2,1H3
InChIKeyLOCAWVMCCINLHD-UHFFFAOYSA-N
XLogP2.27
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyano-2-pyrrolidin-1-ylbenzoic acid
CID 68804373
4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile
CID 106669906
4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133466185
4-acetyl-3-[4-(2-methylphenyl)piperidin-1-yl]benzonitrile
CID 133457813
4-acetyl-3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]benzonitrile
CID 133456096
(5-fluoro-2-iodophenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone
CID 86905086
4-acetyl-3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]benzonitrile
CID 133457766
1-(2-acetyl-5-cyanophenyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 133457556
4-acetyl-3-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]benzonitrile
CID 133456802
4-acetyl-3-[4-(4-nitrobenzoyl)piperazin-1-yl]benzonitrile
CID 133458447
N-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]methanesulfonamide
CID 133466308
1-(2-ethylsulfonylphenyl)-4-pyridazin-3-yl-1,4-diazepane
CID 91651138

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)benzonitrile?
The IUPAC name of 4-acetyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)benzonitrile (CID 133457654) is 4-acetyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)benzonitrile.
What is the SMILES notation for 4-acetyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)benzonitrile?
The canonical SMILES for 4-acetyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)benzonitrile is CC(=O)c1ccc(C#N)cc1N1CCCN(c2cccnn2)CC1.
What is the InChIKey of 4-acetyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)benzonitrile?
The InChIKey is LOCAWVMCCINLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-14(24)16-6-5-15(13-19)12-17(16)22-8-3-9-23(11-10-22)18-4-2-7-20-21-18/h2,4-7,12H,3,8-11H2,1H3.
What are the key properties of 4-acetyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)benzonitrile?
4-acetyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)benzonitrile has a molecular weight of 321.38 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)benzonitrile is sourced from PubChem (CID 133457654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).