4-[4-[3-(tert-butylamino)propyl]pyrazol-1-yl]benzonitrile

C17H22N4 — CID 62719123

IUPAC4-[4-[3-(tert-butylamino)propyl]pyrazol-1-yl]benzonitrile
SMILESCC(C)(C)NCCCc1cnn(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C17H22N4/c1-17(2,3)19-10-4-5-15-12-20-21(13-15)16-8-6-14(11-18)7-9-16/h6-9,12-13,19H,4-5,10H2,1-3H3
InChIKeyQFZXPLZWYIZRFD-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.06
Rot. Bonds5

About 4-[4-[3-(tert-butylamino)propyl]pyrazol-1-yl]benzonitrile

4-[4-[3-(tert-butylamino)propyl]pyrazol-1-yl]benzonitrile (PubChem CID 62719123) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-[4-[3-(tert-butylamino)propyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(tert-butylamino)propyl]pyrazol-1-yl]benzonitrile
PubChem CID62719123
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name4-[4-[3-(tert-butylamino)propyl]pyrazol-1-yl]benzonitrile
SMILESCC(C)(C)NCCCc1cnn(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C17H22N4/c1-17(2,3)19-10-4-5-15-12-20-21(13-15)16-8-6-14(11-18)7-9-16/h6-9,12-13,19H,4-5,10H2,1-3H3
InChIKeyQFZXPLZWYIZRFD-UHFFFAOYSA-N
XLogP3.06
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[3-(tert-butylamino)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

4-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]benzonitrile
CID 62719124
N-[3-[1-(3-bromophenyl)pyrazol-4-yl]propyl]-2-methylpropan-2-amine
CID 62719146
N-[3-[1-(2-fluorophenyl)pyrazol-4-yl]propyl]-2-methylpropan-2-amine
CID 62717967
2-methyl-N-[3-(1-pentan-3-ylpyrazol-4-yl)propyl]propan-2-amine
CID 62719497
3-[4-[3-(2-methoxyethylamino)propyl]pyrazol-1-yl]benzonitrile
CID 62719315
4-[4-(azidomethyl)pyrazol-1-yl]benzonitrile
CID 86088011
3-[1-(4-methylphenyl)pyrazol-4-yl]-N-propylpropan-1-amine
CID 62718617
N-methyl-3-[1-(4-nitrophenyl)pyrazol-4-yl]propan-1-amine
CID 62718939
4-(4-hydroxypyrazol-1-yl)benzonitrile
CID 131539242
N-[(4-cyanophenyl)methyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 134035531
N-[3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]propyl]-2-methylpropan-2-amine
CID 63278706
[1-(4-cyanophenyl)pyrazol-4-yl]boronic acid
CID 66521545

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(tert-butylamino)propyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[4-[3-(tert-butylamino)propyl]pyrazol-1-yl]benzonitrile (CID 62719123) is 4-[4-[3-(tert-butylamino)propyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(tert-butylamino)propyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-(tert-butylamino)propyl]pyrazol-1-yl]benzonitrile is CC(C)(C)NCCCc1cnn(-c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[4-[3-(tert-butylamino)propyl]pyrazol-1-yl]benzonitrile?
The InChIKey is QFZXPLZWYIZRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-17(2,3)19-10-4-5-15-12-20-21(13-15)16-8-6-14(11-18)7-9-16/h6-9,12-13,19H,4-5,10H2,1-3H3.
What are the key properties of 4-[4-[3-(tert-butylamino)propyl]pyrazol-1-yl]benzonitrile?
4-[4-[3-(tert-butylamino)propyl]pyrazol-1-yl]benzonitrile has a molecular weight of 282.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(tert-butylamino)propyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 62719123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).