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

C14H16N4O — CID 106787787

IUPAC2-methoxy-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
SMILESCOc1cc(CNCc2ccn(C)n2)ccc1C#N
InChIInChI=1S/C14H16N4O/c1-18-6-5-13(17-18)10-16-9-11-3-4-12(8-15)14(7-11)19-2/h3-7,16H,9-10H2,1-2H3
InChIKeyWNRIGNAFKZRKLR-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.59
Rot. Bonds5

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

2-methoxy-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile (PubChem CID 106787787) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-methoxy-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
PubChem CID106787787
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name2-methoxy-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
SMILESCOc1cc(CNCc2ccn(C)n2)ccc1C#N
InChIInChI=1S/C14H16N4O/c1-18-6-5-13(17-18)10-16-9-11-3-4-12(8-15)14(7-11)19-2/h3-7,16H,9-10H2,1-2H3
InChIKeyWNRIGNAFKZRKLR-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-5-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
CID 115320187
2-methoxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 106787213
1-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 19623019
4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106787146
1-(4-methoxyphenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 19618961
2-methoxy-4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzonitrile
CID 106787489
4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile
CID 106787840
1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 19623018
2-[(1-methylpyrazol-3-yl)methylamino]acetonitrile
CID 82881600
2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 106787515
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78943295
2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylacetamide
CID 106787110

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile (CID 106787787) is 2-methoxy-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile is COc1cc(CNCc2ccn(C)n2)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile?
The InChIKey is WNRIGNAFKZRKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-18-6-5-13(17-18)10-16-9-11-3-4-12(8-15)14(7-11)19-2/h3-7,16H,9-10H2,1-2H3.
What are the key properties of 2-methoxy-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile?
2-methoxy-4-[[(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-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 106787787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).