4-[1-(1H-pyrazol-4-ylmethylamino)ethyl]benzonitrile

C13H14N4 — CID 54897525

IUPAC4-[1-(1H-pyrazol-4-ylmethylamino)ethyl]benzonitrile
SMILESCC(NCc1cn[nH]c1)c1ccc(C#N)cc1
InChIInChI=1S/C13H14N4/c1-10(15-7-12-8-16-17-9-12)13-4-2-11(6-14)3-5-13/h2-5,8-10,15H,7H2,1H3,(H,16,17)
InChIKeyVQGSAHHCEQHTCR-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.13
Rot. Bonds4

About 4-[1-(1H-pyrazol-4-ylmethylamino)ethyl]benzonitrile

4-[1-(1H-pyrazol-4-ylmethylamino)ethyl]benzonitrile (PubChem CID 54897525) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-[1-(1H-pyrazol-4-ylmethylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(1H-pyrazol-4-ylmethylamino)ethyl]benzonitrile
PubChem CID54897525
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name4-[1-(1H-pyrazol-4-ylmethylamino)ethyl]benzonitrile
SMILESCC(NCc1cn[nH]c1)c1ccc(C#N)cc1
InChIInChI=1S/C13H14N4/c1-10(15-7-12-8-16-17-9-12)13-4-2-11(6-14)3-5-13/h2-5,8-10,15H,7H2,1H3,(H,16,17)
InChIKeyVQGSAHHCEQHTCR-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

1-(4-methylphenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine
CID 61000601
1-[4-(2-methylpropyl)phenyl]-N-(1H-pyrazol-4-ylmethyl)ethanamine
CID 54897141
4-[1-(pyrimidin-5-ylmethylamino)ethyl]benzonitrile
CID 62758592
1-(4-propoxyphenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine
CID 54897283
1-(3,5-dimethylphenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine
CID 78950438
4-[1-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]benzonitrile
CID 43692433
4-[1-(1H-pyrazol-4-ylamino)ethyl]benzonitrile
CID 43540037
4-[1-[[4-(hydroxymethyl)phenyl]methylamino]ethyl]benzonitrile
CID 110009797
4-[1-(1H-imidazol-5-ylmethylamino)ethyl]benzonitrile
CID 62762285
N-(1H-pyrazol-4-ylmethyl)propan-2-amine
CID 61000273
4-[[1-(4-ethylsulfanylphenyl)ethylamino]methyl]benzonitrile
CID 119114921
4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile
CID 43433850

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1H-pyrazol-4-ylmethylamino)ethyl]benzonitrile?
The IUPAC name of 4-[1-(1H-pyrazol-4-ylmethylamino)ethyl]benzonitrile (CID 54897525) is 4-[1-(1H-pyrazol-4-ylmethylamino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(1H-pyrazol-4-ylmethylamino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(1H-pyrazol-4-ylmethylamino)ethyl]benzonitrile is CC(NCc1cn[nH]c1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(1H-pyrazol-4-ylmethylamino)ethyl]benzonitrile?
The InChIKey is VQGSAHHCEQHTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c1-10(15-7-12-8-16-17-9-12)13-4-2-11(6-14)3-5-13/h2-5,8-10,15H,7H2,1H3,(H,16,17).
What are the key properties of 4-[1-(1H-pyrazol-4-ylmethylamino)ethyl]benzonitrile?
4-[1-(1H-pyrazol-4-ylmethylamino)ethyl]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 4-[1-(1H-pyrazol-4-ylmethylamino)ethyl]benzonitrile is sourced from PubChem (CID 54897525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).