2-methoxy-5-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile

C14H16N4O — CID 115320187

IUPAC2-methoxy-5-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
SMILESCOc1ccc(CNCc2ccn(C)n2)cc1C#N
InChIInChI=1S/C14H16N4O/c1-18-6-5-13(17-18)10-16-9-11-3-4-14(19-2)12(7-11)8-15/h3-7,16H,9-10H2,1-2H3
InChIKeyJZEACBVTGGLPGV-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.59
Rot. Bonds5

About 2-methoxy-5-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile

2-methoxy-5-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile (PubChem CID 115320187) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-methoxy-5-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
PubChem CID115320187
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name2-methoxy-5-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
SMILESCOc1ccc(CNCc2ccn(C)n2)cc1C#N
InChIInChI=1S/C14H16N4O/c1-18-6-5-13(17-18)10-16-9-11-3-4-14(19-2)12(7-11)8-15/h3-7,16H,9-10H2,1-2H3
InChIKeyJZEACBVTGGLPGV-UHFFFAOYSA-N
XLogP1.59
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
CID 106787787
1-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 19623019
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 107230018
1-(4-methoxyphenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 19618961
1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 19623018
2-methoxy-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzonitrile
CID 65341146
2-methoxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 106787213
2-[(1-methylpyrazol-3-yl)methylamino]acetonitrile
CID 82881600
5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile
CID 65336385
5-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 111466492
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78943295
5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
CID 106840557

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 2-methoxy-5-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile (CID 115320187) is 2-methoxy-5-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile is COc1ccc(CNCc2ccn(C)n2)cc1C#N.
What is the InChIKey of 2-methoxy-5-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile?
The InChIKey is JZEACBVTGGLPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-18-6-5-13(17-18)10-16-9-11-3-4-14(19-2)12(7-11)8-15/h3-7,16H,9-10H2,1-2H3.
What are the key properties of 2-methoxy-5-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile?
2-methoxy-5-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile has a molecular weight of 256.31 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 115320187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).