2-[(1-butan-2-ylpyrazol-3-yl)methyl-propylamino]acetonitrile

C13H22N4 — CID 64801478

IUPAC2-[(1-butan-2-ylpyrazol-3-yl)methyl-propylamino]acetonitrile
SMILESCCCN(CC#N)Cc1ccn(C(C)CC)n1
InChIInChI=1S/C13H22N4/c1-4-8-16(10-7-14)11-13-6-9-17(15-13)12(3)5-2/h6,9,12H,4-5,8,10-11H2,1-3H3
InChIKeyCKHKLKSDTKZGSA-UHFFFAOYSA-N
MW234.35 g/mol
LogP2.59
Rot. Bonds7

About 2-[(1-butan-2-ylpyrazol-3-yl)methyl-propylamino]acetonitrile

2-[(1-butan-2-ylpyrazol-3-yl)methyl-propylamino]acetonitrile (PubChem CID 64801478) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 2-[(1-butan-2-ylpyrazol-3-yl)methyl-propylamino]acetonitrile.

Molecular Properties

Compound Name2-[(1-butan-2-ylpyrazol-3-yl)methyl-propylamino]acetonitrile
PubChem CID64801478
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name2-[(1-butan-2-ylpyrazol-3-yl)methyl-propylamino]acetonitrile
SMILESCCCN(CC#N)Cc1ccn(C(C)CC)n1
InChIInChI=1S/C13H22N4/c1-4-8-16(10-7-14)11-13-6-9-17(15-13)12(3)5-2/h6,9,12H,4-5,8,10-11H2,1-3H3
InChIKeyCKHKLKSDTKZGSA-UHFFFAOYSA-N
XLogP2.59
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1-butan-2-ylpyrazol-3-yl)methyl-propylamino]acetonitrile 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-[(1-pentan-3-ylpyrazol-3-yl)methyl-propylamino]acetonitrile
CID 64801479
2-[(1-butan-2-ylpyrazol-3-yl)methyl-propylamino]ethanol
CID 64777688
3-[(1-butan-2-ylpyrazol-3-yl)methyl-(2-methylpropyl)amino]propanenitrile
CID 64800723
N'-[(1-butan-2-ylpyrazol-3-yl)methyl]-N'-ethyl-N-propan-2-ylethane-1,2-diamine
CID 64783778
2-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methyl-2-N-propylpropane-1,2-diamine
CID 64800225
N'-benzyl-N'-[(1-butan-2-ylpyrazol-3-yl)methyl]ethane-1,2-diamine
CID 64799449
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-propylazetidin-3-amine
CID 66213681
3-[(1-butan-2-ylpyrazol-3-yl)methyl-ethylamino]-2-methylpropanoic acid
CID 64784228
3-[(1-butan-2-ylpyrazol-3-yl)methyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 77053137
N'-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-ethyl-N'-methylethane-1,2-diamine
CID 64783588
2-[(1-butan-2-ylpyrazol-3-yl)methyl-prop-2-enylamino]acetic acid
CID 79276299
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106616724

Frequently Asked Questions

What is the IUPAC name of 2-[(1-butan-2-ylpyrazol-3-yl)methyl-propylamino]acetonitrile?
The IUPAC name of 2-[(1-butan-2-ylpyrazol-3-yl)methyl-propylamino]acetonitrile (CID 64801478) is 2-[(1-butan-2-ylpyrazol-3-yl)methyl-propylamino]acetonitrile.
What is the SMILES notation for 2-[(1-butan-2-ylpyrazol-3-yl)methyl-propylamino]acetonitrile?
The canonical SMILES for 2-[(1-butan-2-ylpyrazol-3-yl)methyl-propylamino]acetonitrile is CCCN(CC#N)Cc1ccn(C(C)CC)n1.
What is the InChIKey of 2-[(1-butan-2-ylpyrazol-3-yl)methyl-propylamino]acetonitrile?
The InChIKey is CKHKLKSDTKZGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-4-8-16(10-7-14)11-13-6-9-17(15-13)12(3)5-2/h6,9,12H,4-5,8,10-11H2,1-3H3.
What are the key properties of 2-[(1-butan-2-ylpyrazol-3-yl)methyl-propylamino]acetonitrile?
2-[(1-butan-2-ylpyrazol-3-yl)methyl-propylamino]acetonitrile has a molecular weight of 234.35 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butan-2-ylpyrazol-3-yl)methyl-propylamino]acetonitrile is sourced from PubChem (CID 64801478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).