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

C13H14N4 — CID 106214140

IUPAC4-methyl-2-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile
SMILESCc1ccc(C#N)c(NC(C)c2cn[nH]c2)c1
InChIInChI=1S/C13H14N4/c1-9-3-4-11(6-14)13(5-9)17-10(2)12-7-15-16-8-12/h3-5,7-8,10,17H,1-2H3,(H,15,16)
InChIKeyYBEPFANKAWXPJM-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.76
Rot. Bonds3

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

4-methyl-2-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile (PubChem CID 106214140) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-methyl-2-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-methyl-2-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile
PubChem CID106214140
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name4-methyl-2-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile
SMILESCc1ccc(C#N)c(NC(C)c2cn[nH]c2)c1
InChIInChI=1S/C13H14N4/c1-9-3-4-11(6-14)13(5-9)17-10(2)12-7-15-16-8-12/h3-5,7-8,10,17H,1-2H3,(H,15,16)
InChIKeyYBEPFANKAWXPJM-UHFFFAOYSA-N
XLogP2.76
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-aminophenyl)ethylamino]-4-methylbenzonitrile
CID 62307844
2-[1-(2-aminophenyl)ethylamino]-4-methylbenzonitrile
CID 62308355
3-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile
CID 106214258
2-[1-(4-methoxyphenyl)ethylamino]-5-methylbenzonitrile
CID 107927606
2-(1-hydroxypropan-2-ylamino)-4-methylbenzonitrile
CID 55135953
4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile
CID 114901598
2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile
CID 107927205
2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]benzonitrile
CID 113339174
1,3-dimethyl-5-[1-(1H-pyrazol-4-yl)ethylamino]pyrazole-4-carbonitrile
CID 114159097
3-amino-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide
CID 106217149
2-[1-(4-cyanophenyl)ethylamino]-4-methoxybenzonitrile
CID 81300170
4-fluoro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 106217155

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile?
The IUPAC name of 4-methyl-2-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile (CID 106214140) is 4-methyl-2-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile.
What is the SMILES notation for 4-methyl-2-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile?
The canonical SMILES for 4-methyl-2-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile is Cc1ccc(C#N)c(NC(C)c2cn[nH]c2)c1.
What is the InChIKey of 4-methyl-2-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile?
The InChIKey is YBEPFANKAWXPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c1-9-3-4-11(6-14)13(5-9)17-10(2)12-7-15-16-8-12/h3-5,7-8,10,17H,1-2H3,(H,15,16).
What are the key properties of 4-methyl-2-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile?
4-methyl-2-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile is sourced from PubChem (CID 106214140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).