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

C13H13N3O — CID 106788437

IUPAC2-methoxy-4-[(3-methylpyrazol-1-yl)methyl]benzonitrile
SMILESCOc1cc(Cn2ccc(C)n2)ccc1C#N
InChIInChI=1S/C13H13N3O/c1-10-5-6-16(15-10)9-11-3-4-12(8-14)13(7-11)17-2/h3-7H,9H2,1-2H3
InChIKeyDSIMWXRHMKSWOX-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.12
Rot. Bonds3

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

2-methoxy-4-[(3-methylpyrazol-1-yl)methyl]benzonitrile (PubChem CID 106788437) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-methoxy-4-[(3-methylpyrazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[(3-methylpyrazol-1-yl)methyl]benzonitrile
PubChem CID106788437
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name2-methoxy-4-[(3-methylpyrazol-1-yl)methyl]benzonitrile
SMILESCOc1cc(Cn2ccc(C)n2)ccc1C#N
InChIInChI=1S/C13H13N3O/c1-10-5-6-16(15-10)9-11-3-4-12(8-14)13(7-11)17-2/h3-7H,9H2,1-2H3
InChIKeyDSIMWXRHMKSWOX-UHFFFAOYSA-N
XLogP2.12
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-aminopyrazol-1-yl)methyl]-2-methoxybenzonitrile
CID 106787922
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
2-methoxy-4-[(5-methylindol-1-yl)methyl]benzonitrile
CID 106794334
2-methoxy-4-[(2-propylimidazol-1-yl)methyl]benzonitrile
CID 106788433
4-[(5-formylimidazol-1-yl)methyl]-2-methoxybenzonitrile
CID 22464402
4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106792748
4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 106788214
2-methoxy-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
CID 106787787
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
CID 106792206
4-(indazol-1-ylmethyl)-2-methoxybenzonitrile
CID 106788410
2-methoxy-4-[[4-[2-(methylamino)ethyl]imidazol-1-yl]methyl]benzonitrile
CID 106793406
4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106793156

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(3-methylpyrazol-1-yl)methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[(3-methylpyrazol-1-yl)methyl]benzonitrile (CID 106788437) is 2-methoxy-4-[(3-methylpyrazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[(3-methylpyrazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[(3-methylpyrazol-1-yl)methyl]benzonitrile is COc1cc(Cn2ccc(C)n2)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[(3-methylpyrazol-1-yl)methyl]benzonitrile?
The InChIKey is DSIMWXRHMKSWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-10-5-6-16(15-10)9-11-3-4-12(8-14)13(7-11)17-2/h3-7H,9H2,1-2H3.
What are the key properties of 2-methoxy-4-[(3-methylpyrazol-1-yl)methyl]benzonitrile?
2-methoxy-4-[(3-methylpyrazol-1-yl)methyl]benzonitrile has a molecular weight of 227.27 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(3-methylpyrazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 106788437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).