3-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile

C12H12N4 — CID 106214258

IUPAC3-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile
SMILESCC(Nc1cccc(C#N)c1)c1cn[nH]c1
InChIInChI=1S/C12H12N4/c1-9(11-7-14-15-8-11)16-12-4-2-3-10(5-12)6-13/h2-5,7-9,16H,1H3,(H,14,15)
InChIKeyQGQPWGZAMZBMIB-UHFFFAOYSA-N
MW212.26 g/mol
LogP2.45
Rot. Bonds3

About 3-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile

3-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile (PubChem CID 106214258) has the molecular formula C12H12N4 and a molecular weight of 212.26 g/mol. Its IUPAC name is 3-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile
PubChem CID106214258
Molecular FormulaC12H12N4
Molecular Weight212.26 g/mol
Exact Mass212.11
IUPAC Name3-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile
SMILESCC(Nc1cccc(C#N)c1)c1cn[nH]c1
InChIInChI=1S/C12H12N4/c1-9(11-7-14-15-8-11)16-12-4-2-3-10(5-12)6-13/h2-5,7-9,16H,1H3,(H,14,15)
InChIKeyQGQPWGZAMZBMIB-UHFFFAOYSA-N
XLogP2.45
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(3-cyanoanilino)ethyl]benzonitrile
CID 43762552
4-[1-(1H-pyrazol-4-ylamino)ethyl]benzonitrile
CID 43540037
3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 43106768
4-methyl-2-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile
CID 106214140
3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile
CID 43200188
3-[1-(3-nitrophenyl)ethylamino]benzonitrile
CID 43180652
3-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]benzonitrile
CID 126821703
4-bromo-3-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
CID 114265813
1-(3-cyanophenyl)-3-[4-(1-phenylethylamino)phenyl]urea
CID 60563611
2-chloro-5-cyano-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 104919359
3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112859405
3-(1-aminopropan-2-ylamino)benzonitrile
CID 82503421

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile?
The IUPAC name of 3-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile (CID 106214258) is 3-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile.
What is the SMILES notation for 3-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile?
The canonical SMILES for 3-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile is CC(Nc1cccc(C#N)c1)c1cn[nH]c1.
What is the InChIKey of 3-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile?
The InChIKey is QGQPWGZAMZBMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4/c1-9(11-7-14-15-8-11)16-12-4-2-3-10(5-12)6-13/h2-5,7-9,16H,1H3,(H,14,15).
What are the key properties of 3-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile?
3-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile has a molecular weight of 212.26 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile is sourced from PubChem (CID 106214258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).