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

C12H12N4 — CID 43540037

IUPAC4-[1-(1H-pyrazol-4-ylamino)ethyl]benzonitrile
SMILESCC(Nc1cn[nH]c1)c1ccc(C#N)cc1
InChIInChI=1S/C12H12N4/c1-9(16-12-7-14-15-8-12)11-4-2-10(6-13)3-5-11/h2-5,7-9,16H,1H3,(H,14,15)
InChIKeyCKXVPDDJHGUOQO-UHFFFAOYSA-N
MW212.26 g/mol
LogP2.45
Rot. Bonds3

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

4-[1-(1H-pyrazol-4-ylamino)ethyl]benzonitrile (PubChem CID 43540037) has the molecular formula C12H12N4 and a molecular weight of 212.26 g/mol. Its IUPAC name is 4-[1-(1H-pyrazol-4-ylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(1H-pyrazol-4-ylamino)ethyl]benzonitrile
PubChem CID43540037
Molecular FormulaC12H12N4
Molecular Weight212.26 g/mol
Exact Mass212.11
IUPAC Name4-[1-(1H-pyrazol-4-ylamino)ethyl]benzonitrile
SMILESCC(Nc1cn[nH]c1)c1ccc(C#N)cc1
InChIInChI=1S/C12H12N4/c1-9(16-12-7-14-15-8-12)11-4-2-10(6-13)3-5-11/h2-5,7-9,16H,1H3,(H,14,15)
InChIKeyCKXVPDDJHGUOQO-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

Analyze 4-[1-(1H-pyrazol-4-ylamino)ethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
3-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile
CID 106214258
4-[1-(1H-pyrazol-4-ylmethylamino)ethyl]benzonitrile
CID 54897525
4-[1-(4-aminophenyl)ethylamino]benzonitrile
CID 60869452
4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile
CID 43192810
4-[1-[[6-(dimethylamino)-3-pyridinyl]amino]ethyl]benzonitrile
CID 43690575
6-[[(1S)-1-(4-cyanophenyl)ethyl]amino]pyridine-3-carbonitrile
CID 93318179
4-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]benzonitrile
CID 82795079
4-[1-[(1-ethylpyrazol-4-yl)amino]ethyl]benzonitrile
CID 43543489
N-[1-(3-chlorophenyl)ethyl]-1H-pyrazol-4-amine
CID 43539939
N-[1-(4-imidazol-1-ylphenyl)ethyl]-1H-pyrazol-4-amine
CID 43539832
2-(4-cyanophenoxy)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
CID 103856270

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1H-pyrazol-4-ylamino)ethyl]benzonitrile?
The IUPAC name of 4-[1-(1H-pyrazol-4-ylamino)ethyl]benzonitrile (CID 43540037) is 4-[1-(1H-pyrazol-4-ylamino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(1H-pyrazol-4-ylamino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(1H-pyrazol-4-ylamino)ethyl]benzonitrile is CC(Nc1cn[nH]c1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(1H-pyrazol-4-ylamino)ethyl]benzonitrile?
The InChIKey is CKXVPDDJHGUOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4/c1-9(16-12-7-14-15-8-12)11-4-2-10(6-13)3-5-11/h2-5,7-9,16H,1H3,(H,14,15).
What are the key properties of 4-[1-(1H-pyrazol-4-ylamino)ethyl]benzonitrile?
4-[1-(1H-pyrazol-4-ylamino)ethyl]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 4-[1-(1H-pyrazol-4-ylamino)ethyl]benzonitrile is sourced from PubChem (CID 43540037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).