4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-methoxybenzonitrile

C14H16N4O — CID 104848143

IUPAC4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NCc1cn(C)nc1C
InChIInChI=1S/C14H16N4O/c1-10-12(9-18(2)17-10)8-16-13-5-4-11(7-15)6-14(13)19-3/h4-6,9,16H,8H2,1-3H3
InChIKeyBTOMTKUIDAAKDU-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.22
Rot. Bonds4

About 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-methoxybenzonitrile

4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-methoxybenzonitrile (PubChem CID 104848143) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-methoxybenzonitrile
PubChem CID104848143
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NCc1cn(C)nc1C
InChIInChI=1S/C14H16N4O/c1-10-12(9-18(2)17-10)8-16-13-5-4-11(7-15)6-14(13)19-3/h4-6,9,16H,8H2,1-3H3
InChIKeyBTOMTKUIDAAKDU-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-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile
CID 83089078
4-[(2,5-dimethylpyrazol-3-yl)methylamino]-3-methoxybenzonitrile
CID 104848599
4-[(2-bromo-4-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 104848301
4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843617
5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112669739
5-amino-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112668289
3-[(4-cyano-2-methoxyanilino)methyl]pyridine-2-carbonitrile
CID 104848705
4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 104843704
3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-fluorobenzonitrile
CID 112705360
4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile
CID 114479588
3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 102664980
4-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 104848307

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-methoxybenzonitrile?
The IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-methoxybenzonitrile (CID 104848143) is 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-methoxybenzonitrile?
The canonical SMILES for 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-methoxybenzonitrile is COc1cc(C#N)ccc1NCc1cn(C)nc1C.
What is the InChIKey of 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-methoxybenzonitrile?
The InChIKey is BTOMTKUIDAAKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-10-12(9-18(2)17-10)8-16-13-5-4-11(7-15)6-14(13)19-3/h4-6,9,16H,8H2,1-3H3.
What are the key properties of 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-methoxybenzonitrile?
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-methoxybenzonitrile 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-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-methoxybenzonitrile is sourced from PubChem (CID 104848143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).