4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile

C14H16N4O — CID 86792690

IUPAC4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
SMILESCOc1c(CNc2ccc(C#N)cc2)c(C)nn1C
InChIInChI=1S/C14H16N4O/c1-10-13(14(19-3)18(2)17-10)9-16-12-6-4-11(8-15)5-7-12/h4-7,16H,9H2,1-3H3
InChIKeyNOLPIMCDFBACBB-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.22
Rot. Bonds4

About 4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile

4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile (PubChem CID 86792690) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
PubChem CID86792690
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
SMILESCOc1c(CNc2ccc(C#N)cc2)c(C)nn1C
InChIInChI=1S/C14H16N4O/c1-10-13(14(19-3)18(2)17-10)9-16-12-6-4-11(8-15)5-7-12/h4-7,16H,9H2,1-3H3
InChIKeyNOLPIMCDFBACBB-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]phenyl]methanol
CID 115777892
4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-methylaniline
CID 115777064
4-[4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]benzonitrile
CID 51105404
3-chloro-4-methoxy-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 115628881
3,5-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 115909528
4-bromo-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 107797338
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzodioxol-5-amine
CID 115742828
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 99608139
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,6-dimethylpyridin-3-amine
CID 104624437
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylaniline
CID 115884025
6-methoxy-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyridin-3-amine
CID 86791062
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfanylaniline
CID 115884163

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile (CID 86792690) is 4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile is COc1c(CNc2ccc(C#N)cc2)c(C)nn1C.
What is the InChIKey of 4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
The InChIKey is NOLPIMCDFBACBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-10-13(14(19-3)18(2)17-10)9-16-12-6-4-11(8-15)5-7-12/h4-7,16H,9H2,1-3H3.
What are the key properties of 4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile has a molecular weight of 256.31 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 86792690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).