2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]benzonitrile

C13H14N4 — CID 113339174

IUPAC2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]benzonitrile
SMILESCC(NCc1ccccc1C#N)c1cn[nH]c1
InChIInChI=1S/C13H14N4/c1-10(13-8-16-17-9-13)15-7-12-5-3-2-4-11(12)6-14/h2-5,8-10,15H,7H2,1H3,(H,16,17)
InChIKeyZMAFZOMWZORZRM-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.13
Rot. Bonds4

About 2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]benzonitrile

2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]benzonitrile (PubChem CID 113339174) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]benzonitrile
PubChem CID113339174
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]benzonitrile
SMILESCC(NCc1ccccc1C#N)c1cn[nH]c1
InChIInChI=1S/C13H14N4/c1-10(13-8-16-17-9-13)15-7-12-5-3-2-4-11(12)6-14/h2-5,8-10,15H,7H2,1H3,(H,16,17)
InChIKeyZMAFZOMWZORZRM-UHFFFAOYSA-N
XLogP2.13
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzonitrile
CID 107935975
N-[(2-chlorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
CID 103855026
2-[[1-(4-chlorophenyl)ethylamino]methyl]benzonitrile
CID 60693747
2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile
CID 54896298
N-(1-benzothiophen-3-ylmethyl)-1-(1H-pyrazol-4-yl)ethanamine
CID 113339139
N-[(1-methylindol-3-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
CID 106209349
2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile
CID 103913767
2-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile
CID 93034581
N-(isoquinolin-5-ylmethyl)-1-(1H-pyrazol-4-yl)ethanamine
CID 106209528
2-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107935967
2-[(1-thiophen-2-ylethylamino)methyl]benzonitrile
CID 43401659
2-[[1-(2,4-dimethylphenyl)ethylamino]methyl]benzonitrile
CID 103851300

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]benzonitrile (CID 113339174) is 2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]benzonitrile is CC(NCc1ccccc1C#N)c1cn[nH]c1.
What is the InChIKey of 2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]benzonitrile?
The InChIKey is ZMAFZOMWZORZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c1-10(13-8-16-17-9-13)15-7-12-5-3-2-4-11(12)6-14/h2-5,8-10,15H,7H2,1H3,(H,16,17).
What are the key properties of 2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]benzonitrile?
2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]benzonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 113339174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).