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

C13H14N4O — CID 81299070

IUPAC4-methoxy-2-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
SMILESCOc1ccc(C#N)c(NCc2cnn(C)c2)c1
InChIInChI=1S/C13H14N4O/c1-17-9-10(8-16-17)7-15-13-5-12(18-2)4-3-11(13)6-14/h3-5,8-9,15H,7H2,1-2H3
InChIKeyGGIAKUBNNCXSFS-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.91
Rot. Bonds4

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

4-methoxy-2-[(1-methylpyrazol-4-yl)methylamino]benzonitrile (PubChem CID 81299070) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-methoxy-2-[(1-methylpyrazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
PubChem CID81299070
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name4-methoxy-2-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
SMILESCOc1ccc(C#N)c(NCc2cnn(C)c2)c1
InChIInChI=1S/C13H14N4O/c1-17-9-10(8-16-17)7-15-13-5-12(18-2)4-3-11(13)6-14/h3-5,8-9,15H,7H2,1-2H3
InChIKeyGGIAKUBNNCXSFS-UHFFFAOYSA-N
XLogP1.91
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-2-(6-methoxyindazol-1-yl)-1-methylethylamine
CID 11708275
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 880209
2-[[1-(2-Cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile
CID 2389775
US10617680, Example 263
CID 135355535
4-Methoxy-2-(1H-pyrazol-1-yl)benzonitrile
CID 44604163
3-[4-[(E)-hydroxyiminomethyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile
CID 6903764
1-(4-Methoxy-benzyl)-3-methyl-1h-pyrazole
CID 21628284
US10617680, Example 184
CID 135355220
US10617680, Example 182
CID 135355428
US10617680, Example 177
CID 135355444
US10617680, Example 183
CID 135355467
US10617680, Example 261
CID 135355520

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(1-methylpyrazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 4-methoxy-2-[(1-methylpyrazol-4-yl)methylamino]benzonitrile (CID 81299070) is 4-methoxy-2-[(1-methylpyrazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-methoxy-2-[(1-methylpyrazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 4-methoxy-2-[(1-methylpyrazol-4-yl)methylamino]benzonitrile is COc1ccc(C#N)c(NCc2cnn(C)c2)c1.
What is the InChIKey of 4-methoxy-2-[(1-methylpyrazol-4-yl)methylamino]benzonitrile?
The InChIKey is GGIAKUBNNCXSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-17-9-10(8-16-17)7-15-13-5-12(18-2)4-3-11(13)6-14/h3-5,8-9,15H,7H2,1-2H3.
What are the key properties of 4-methoxy-2-[(1-methylpyrazol-4-yl)methylamino]benzonitrile?
4-methoxy-2-[(1-methylpyrazol-4-yl)methylamino]benzonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(1-methylpyrazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 81299070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).