4-[1-(2-pyrazol-1-ylethylamino)ethyl]benzonitrile

C14H16N4 — CID 54951278

IUPAC4-[1-(2-pyrazol-1-ylethylamino)ethyl]benzonitrile
SMILESCC(NCCn1cccn1)c1ccc(C#N)cc1
InChIInChI=1S/C14H16N4/c1-12(14-5-3-13(11-15)4-6-14)16-8-10-18-9-2-7-17-18/h2-7,9,12,16H,8,10H2,1H3
InChIKeyFIHNRHOJXMEQPW-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.11
Rot. Bonds5

About 4-[1-(2-pyrazol-1-ylethylamino)ethyl]benzonitrile

4-[1-(2-pyrazol-1-ylethylamino)ethyl]benzonitrile (PubChem CID 54951278) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 4-[1-(2-pyrazol-1-ylethylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(2-pyrazol-1-ylethylamino)ethyl]benzonitrile
PubChem CID54951278
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name4-[1-(2-pyrazol-1-ylethylamino)ethyl]benzonitrile
SMILESCC(NCCn1cccn1)c1ccc(C#N)cc1
InChIInChI=1S/C14H16N4/c1-12(14-5-3-13(11-15)4-6-14)16-8-10-18-9-2-7-17-18/h2-7,9,12,16H,8,10H2,1H3
InChIKeyFIHNRHOJXMEQPW-UHFFFAOYSA-N
XLogP2.11
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-butylphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 61459928
(1R)-1-(4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 81370767
N-[1-(4-propan-2-ylphenyl)ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 115708568
4-[1-[2-(2-methylpyrazol-3-yl)ethylamino]ethyl]benzonitrile
CID 104693858
4-[1-(2-ethoxyethylamino)ethyl]benzonitrile
CID 43590856
3-[1-(2-pyrazol-1-ylethylamino)ethyl]phenol
CID 54951683
1-(3-fluorophenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 56828853
1-(4-cyanophenyl)-N-(2-pyrazol-1-ylethyl)methanesulfonamide
CID 61461257
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 115708566
(1R)-1-(3-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 81373333
1-(3-bromo-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 61459542
(1S)-1-(3-chloro-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 95612012

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-pyrazol-1-ylethylamino)ethyl]benzonitrile?
The IUPAC name of 4-[1-(2-pyrazol-1-ylethylamino)ethyl]benzonitrile (CID 54951278) is 4-[1-(2-pyrazol-1-ylethylamino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(2-pyrazol-1-ylethylamino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(2-pyrazol-1-ylethylamino)ethyl]benzonitrile is CC(NCCn1cccn1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(2-pyrazol-1-ylethylamino)ethyl]benzonitrile?
The InChIKey is FIHNRHOJXMEQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4/c1-12(14-5-3-13(11-15)4-6-14)16-8-10-18-9-2-7-17-18/h2-7,9,12,16H,8,10H2,1H3.
What are the key properties of 4-[1-(2-pyrazol-1-ylethylamino)ethyl]benzonitrile?
4-[1-(2-pyrazol-1-ylethylamino)ethyl]benzonitrile has a molecular weight of 240.31 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-pyrazol-1-ylethylamino)ethyl]benzonitrile is sourced from PubChem (CID 54951278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).