3-methoxy-2-[1-(1-methylpyrazol-4-yl)ethylamino]benzonitrile

C14H16N4O — CID 107466706

IUPAC3-methoxy-2-[1-(1-methylpyrazol-4-yl)ethylamino]benzonitrile
SMILESCOc1cccc(C#N)c1NC(C)c1cnn(C)c1
InChIInChI=1S/C14H16N4O/c1-10(12-8-16-18(2)9-12)17-14-11(7-15)5-4-6-13(14)19-3/h4-6,8-10,17H,1-3H3
InChIKeyMLHWYTKMFGAMLO-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.47
Rot. Bonds4

About 3-methoxy-2-[1-(1-methylpyrazol-4-yl)ethylamino]benzonitrile

3-methoxy-2-[1-(1-methylpyrazol-4-yl)ethylamino]benzonitrile (PubChem CID 107466706) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-methoxy-2-[1-(1-methylpyrazol-4-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-methoxy-2-[1-(1-methylpyrazol-4-yl)ethylamino]benzonitrile
PubChem CID107466706
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name3-methoxy-2-[1-(1-methylpyrazol-4-yl)ethylamino]benzonitrile
SMILESCOc1cccc(C#N)c1NC(C)c1cnn(C)c1
InChIInChI=1S/C14H16N4O/c1-10(12-8-16-18(2)9-12)17-14-11(7-15)5-4-6-13(14)19-3/h4-6,8-10,17H,1-3H3
InChIKeyMLHWYTKMFGAMLO-UHFFFAOYSA-N
XLogP2.47
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(1-ethylpyrazol-4-yl)ethylamino]-3-methoxybenzonitrile
CID 107466734
4-[1-(1-methylpyrazol-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 65484543
3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile
CID 107466948
2-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-methoxybenzonitrile
CID 107466874
3-methoxy-2-(1-phenylpropan-2-ylamino)benzonitrile
CID 107466700
2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile
CID 107466942
2-(hexan-2-ylamino)-3-methoxybenzonitrile
CID 107466667
3-methoxy-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 107467458
2-(1-cyclopropylbutylamino)-3-methoxybenzonitrile
CID 114275975
3-methoxy-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile
CID 107466622
N-(2-cyano-6-methoxyphenyl)propane-2-sulfonamide
CID 107468255
2-[1-(4-bromophenyl)propylamino]-3-methoxybenzonitrile
CID 107466745

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[1-(1-methylpyrazol-4-yl)ethylamino]benzonitrile?
The IUPAC name of 3-methoxy-2-[1-(1-methylpyrazol-4-yl)ethylamino]benzonitrile (CID 107466706) is 3-methoxy-2-[1-(1-methylpyrazol-4-yl)ethylamino]benzonitrile.
What is the SMILES notation for 3-methoxy-2-[1-(1-methylpyrazol-4-yl)ethylamino]benzonitrile?
The canonical SMILES for 3-methoxy-2-[1-(1-methylpyrazol-4-yl)ethylamino]benzonitrile is COc1cccc(C#N)c1NC(C)c1cnn(C)c1.
What is the InChIKey of 3-methoxy-2-[1-(1-methylpyrazol-4-yl)ethylamino]benzonitrile?
The InChIKey is MLHWYTKMFGAMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-10(12-8-16-18(2)9-12)17-14-11(7-15)5-4-6-13(14)19-3/h4-6,8-10,17H,1-3H3.
What are the key properties of 3-methoxy-2-[1-(1-methylpyrazol-4-yl)ethylamino]benzonitrile?
3-methoxy-2-[1-(1-methylpyrazol-4-yl)ethylamino]benzonitrile has a molecular weight of 256.31 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[1-(1-methylpyrazol-4-yl)ethylamino]benzonitrile is sourced from PubChem (CID 107466706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).