3-[4-[3-(2-methoxyethylamino)propyl]pyrazol-1-yl]benzonitrile

C16H20N4O — CID 62719315

IUPAC3-[4-[3-(2-methoxyethylamino)propyl]pyrazol-1-yl]benzonitrile
SMILESCOCCNCCCc1cnn(-c2cccc(C#N)c2)c1
InChIInChI=1S/C16H20N4O/c1-21-9-8-18-7-3-5-15-12-19-20(13-15)16-6-2-4-14(10-16)11-17/h2,4,6,10,12-13,18H,3,5,7-9H2,1H3
InChIKeyVKJQWQKGGNIUCM-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.91
Rot. Bonds8

About 3-[4-[3-(2-methoxyethylamino)propyl]pyrazol-1-yl]benzonitrile

3-[4-[3-(2-methoxyethylamino)propyl]pyrazol-1-yl]benzonitrile (PubChem CID 62719315) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[4-[3-(2-methoxyethylamino)propyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[3-(2-methoxyethylamino)propyl]pyrazol-1-yl]benzonitrile
PubChem CID62719315
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name3-[4-[3-(2-methoxyethylamino)propyl]pyrazol-1-yl]benzonitrile
SMILESCOCCNCCCc1cnn(-c2cccc(C#N)c2)c1
InChIInChI=1S/C16H20N4O/c1-21-9-8-18-7-3-5-15-12-19-20(13-15)16-6-2-4-14(10-16)11-17/h2,4,6,10,12-13,18H,3,5,7-9H2,1H3
InChIKeyVKJQWQKGGNIUCM-UHFFFAOYSA-N
XLogP1.91
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-[3-(2-methoxyethylamino)propyl]pyrazol-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

3-[1-(3-chlorophenyl)pyrazol-4-yl]-N-(2-methoxyethyl)propan-1-amine
CID 62719108
3-[4-[(propan-2-ylamino)methyl]pyrazol-1-yl]benzonitrile
CID 61272507
3-[1-(3-bromophenyl)pyrazol-4-yl]-N-propylpropan-1-amine
CID 62719469
4-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]benzonitrile
CID 62719124
N-(2-methoxyethyl)-3-[1-(6-methylpyrimidin-4-yl)pyrazol-4-yl]propan-1-amine
CID 62718601
3-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-N-(2-methoxyethyl)propan-1-amine
CID 63276788
4-[4-[3-(tert-butylamino)propyl]pyrazol-1-yl]benzonitrile
CID 62719123
2-(2-methoxyethylamino)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide;hydrochloride
CID 119700611
3-[(3-methoxypropylamino)methyl]benzonitrile
CID 28673378
N-[[3-(4-iodopyrazol-1-yl)phenyl]methyl]-3-methoxypropan-1-amine
CID 165475686
N-[3-[1-(3-bromophenyl)pyrazol-4-yl]propyl]-2-methylpropan-2-amine
CID 62719146
3-[1-(4-methylphenyl)pyrazol-4-yl]-N-propylpropan-1-amine
CID 62718617

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-methoxyethylamino)propyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 3-[4-[3-(2-methoxyethylamino)propyl]pyrazol-1-yl]benzonitrile (CID 62719315) is 3-[4-[3-(2-methoxyethylamino)propyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-[3-(2-methoxyethylamino)propyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 3-[4-[3-(2-methoxyethylamino)propyl]pyrazol-1-yl]benzonitrile is COCCNCCCc1cnn(-c2cccc(C#N)c2)c1.
What is the InChIKey of 3-[4-[3-(2-methoxyethylamino)propyl]pyrazol-1-yl]benzonitrile?
The InChIKey is VKJQWQKGGNIUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-21-9-8-18-7-3-5-15-12-19-20(13-15)16-6-2-4-14(10-16)11-17/h2,4,6,10,12-13,18H,3,5,7-9H2,1H3.
What are the key properties of 3-[4-[3-(2-methoxyethylamino)propyl]pyrazol-1-yl]benzonitrile?
3-[4-[3-(2-methoxyethylamino)propyl]pyrazol-1-yl]benzonitrile has a molecular weight of 284.36 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-methoxyethylamino)propyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 62719315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).