3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanenitrile

C9H14N4 — CID 83085525

IUPAC3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanenitrile
SMILESCc1nn(C)cc1CNCCC#N
InChIInChI=1S/C9H14N4/c1-8-9(7-13(2)12-8)6-11-5-3-4-10/h7,11H,3,5-6H2,1-2H3
InChIKeyHQELSDLKGLAMDS-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.73
Rot. Bonds4

About 3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanenitrile

3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanenitrile (PubChem CID 83085525) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanenitrile
PubChem CID83085525
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanenitrile
SMILESCc1nn(C)cc1CNCCC#N
InChIInChI=1S/C9H14N4/c1-8-9(7-13(2)12-8)6-11-5-3-4-10/h7,11H,3,5-6H2,1-2H3
InChIKeyHQELSDLKGLAMDS-UHFFFAOYSA-N
XLogP0.73
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetonitrile
CID 112669035
(1,3-dimethylpyrazol-4-yl)methylcyanamide
CID 112669054
N'-[(1,3-dimethylpyrazol-4-yl)methyl]-N-ethylpropane-1,3-diamine
CID 102801492
N-(cyanomethyl)-2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetamide
CID 112669044
N-[(1,3-dimethylpyrazol-4-yl)methyl]decan-1-amine
CID 83089811
3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 102664980
1-(1,3-dimethylpyrazol-4-yl)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 112705302
3-[2-cyanoethyl-[(1,3-dimethylpyrazol-4-yl)methyl]amino]propanenitrile
CID 86800290
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 126964368
4-[(1,3-dimethylpyrazol-4-yl)methylamino]butanoic acid
CID 83088801
2-cyclobutyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 115768183
1-[2-[(1,3-dimethylpyrazol-4-yl)methylamino]ethyl]imidazolidin-2-one
CID 112669012

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanenitrile?
The IUPAC name of 3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanenitrile (CID 83085525) is 3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanenitrile?
The canonical SMILES for 3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanenitrile is Cc1nn(C)cc1CNCCC#N.
What is the InChIKey of 3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanenitrile?
The InChIKey is HQELSDLKGLAMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-8-9(7-13(2)12-8)6-11-5-3-4-10/h7,11H,3,5-6H2,1-2H3.
What are the key properties of 3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanenitrile?
3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanenitrile has a molecular weight of 178.24 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanenitrile is sourced from PubChem (CID 83085525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).