3-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]propanenitrile

C13H22N4 — CID 55111453

IUPAC3-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]propanenitrile
SMILESCC(C)CNCCCc1cnn(CCC#N)c1
InChIInChI=1S/C13H22N4/c1-12(2)9-15-7-3-5-13-10-16-17(11-13)8-4-6-14/h10-12,15H,3-5,7-9H2,1-2H3
InChIKeyYTUPNMBYQGUWSJ-UHFFFAOYSA-N
MW234.35 g/mol
LogP1.97
Rot. Bonds8

About 3-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]propanenitrile

3-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]propanenitrile (PubChem CID 55111453) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 3-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]propanenitrile
PubChem CID55111453
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name3-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]propanenitrile
SMILESCC(C)CNCCCc1cnn(CCC#N)c1
InChIInChI=1S/C13H22N4/c1-12(2)9-15-7-3-5-13-10-16-17(11-13)8-4-6-14/h10-12,15H,3-5,7-9H2,1-2H3
InChIKeyYTUPNMBYQGUWSJ-UHFFFAOYSA-N
XLogP1.97
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]propanenitrile 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-[4-(3-hydroxypropyl)pyrazol-1-yl]propanenitrile
CID 62718415
4-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]benzonitrile
CID 62719124
2-methyl-N-[3-(1-pyridin-2-ylpyrazol-4-yl)propyl]propan-1-amine
CID 55111261
3-(1-ethylpyrazol-4-yl)propanenitrile
CID 62128053
N-[2-(4-bromopyrazol-1-yl)ethyl]-2-methylpropan-1-amine
CID 62442905
N-[3-[1-(4-fluoro-2-methylphenyl)pyrazol-4-yl]propyl]-2-methylpropan-1-amine
CID 63859472
N-[[1-[3-(2-methoxyethoxy)propyl]pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 103412837
N-ethyl-3-(1-pentan-3-ylpyrazol-4-yl)propan-1-amine
CID 62719656
1,4-dipentylpyrazole
CID 70562897
2-[4-(3-aminopropyl)pyrazol-1-yl]acetonitrile
CID 122240562
3-(1-benzylpyrazol-4-yl)-N-ethylpropan-1-amine
CID 62717964
2-methyl-N-[3-(3-propyltriazol-4-yl)propyl]propan-1-amine
CID 114690351

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]propanenitrile (CID 55111453) is 3-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]propanenitrile is CC(C)CNCCCc1cnn(CCC#N)c1.
What is the InChIKey of 3-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]propanenitrile?
The InChIKey is YTUPNMBYQGUWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-12(2)9-15-7-3-5-13-10-16-17(11-13)8-4-6-14/h10-12,15H,3-5,7-9H2,1-2H3.
What are the key properties of 3-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]propanenitrile?
3-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]propanenitrile has a molecular weight of 234.35 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 55111453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).