2-[4-(3-pyrazol-1-ylpropanoyl)-1,4-diazepan-1-yl]benzonitrile

C18H21N5O — CID 56813037

IUPAC2-[4-(3-pyrazol-1-ylpropanoyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCN(C(=O)CCn2cccn2)CC1
InChIInChI=1S/C18H21N5O/c19-15-16-5-1-2-6-17(16)21-9-4-10-22(14-13-21)18(24)7-12-23-11-3-8-20-23/h1-3,5-6,8,11H,4,7,9-10,12-14H2
InChIKeyWTNQXHUUQBZYDX-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.88
Rot. Bonds4

About 2-[4-(3-pyrazol-1-ylpropanoyl)-1,4-diazepan-1-yl]benzonitrile

2-[4-(3-pyrazol-1-ylpropanoyl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 56813037) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[4-(3-pyrazol-1-ylpropanoyl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(3-pyrazol-1-ylpropanoyl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID56813037
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name2-[4-(3-pyrazol-1-ylpropanoyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCN(C(=O)CCn2cccn2)CC1
InChIInChI=1S/C18H21N5O/c19-15-16-5-1-2-6-17(16)21-9-4-10-22(14-13-21)18(24)7-12-23-11-3-8-20-23/h1-3,5-6,8,11H,4,7,9-10,12-14H2
InChIKeyWTNQXHUUQBZYDX-UHFFFAOYSA-N
XLogP1.88
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(3-pyrazol-1-ylpropanoyl)-1,4-diazepan-1-yl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-diazepan-1-yl]benzonitrile
CID 60500892
2-(4-pentanoylpiperazin-1-yl)benzonitrile
CID 113080796
1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one
CID 176931568
2-[4-[2-[(2R)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 94115032
1-(4-propanoylpiperazin-1-yl)-3-pyrazol-1-ylpropan-1-one
CID 71934218
2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile
CID 133328453
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile
CID 113080843
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 43501387
2-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 94128284
2-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 95142592
2-[4-[(1R,2S)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 95142598

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-pyrazol-1-ylpropanoyl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 2-[4-(3-pyrazol-1-ylpropanoyl)-1,4-diazepan-1-yl]benzonitrile (CID 56813037) is 2-[4-(3-pyrazol-1-ylpropanoyl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(3-pyrazol-1-ylpropanoyl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(3-pyrazol-1-ylpropanoyl)-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccccc1N1CCCN(C(=O)CCn2cccn2)CC1.
What is the InChIKey of 2-[4-(3-pyrazol-1-ylpropanoyl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is WTNQXHUUQBZYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c19-15-16-5-1-2-6-17(16)21-9-4-10-22(14-13-21)18(24)7-12-23-11-3-8-20-23/h1-3,5-6,8,11H,4,7,9-10,12-14H2.
What are the key properties of 2-[4-(3-pyrazol-1-ylpropanoyl)-1,4-diazepan-1-yl]benzonitrile?
2-[4-(3-pyrazol-1-ylpropanoyl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 323.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-pyrazol-1-ylpropanoyl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 56813037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).