2-[(1-methylpyrazol-4-yl)oxymethyl]benzonitrile

C12H11N3O — CID 115753079

IUPAC2-[(1-methylpyrazol-4-yl)oxymethyl]benzonitrile
SMILESCn1cc(OCc2ccccc2C#N)cn1
InChIInChI=1S/C12H11N3O/c1-15-8-12(7-14-15)16-9-11-5-3-2-4-10(11)6-13/h2-5,7-8H,9H2,1H3
InChIKeyNTJVUERXOBUMAJ-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.87
Rot. Bonds3

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

2-[(1-methylpyrazol-4-yl)oxymethyl]benzonitrile (PubChem CID 115753079) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)oxymethyl]benzonitrile
PubChem CID115753079
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name2-[(1-methylpyrazol-4-yl)oxymethyl]benzonitrile
SMILESCn1cc(OCc2ccccc2C#N)cn1
InChIInChI=1S/C12H11N3O/c1-15-8-12(7-14-15)16-9-11-5-3-2-4-10(11)6-13/h2-5,7-8H,9H2,1H3
InChIKeyNTJVUERXOBUMAJ-UHFFFAOYSA-N
XLogP1.87
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-methoxyphenyl)methoxy]-1-methylpyrazole
CID 116794197
1-methyl-4-phenylmethoxypyrazole
CID 84661432
2-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]ethyl]propan-2-amine
CID 116793677
2-[(1-methylpyrazol-4-yl)oxymethyl]pyridine
CID 116794145
4-[(2-cyanophenyl)methoxy]-2-fluorobenzonitrile
CID 78952814
2-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 102674643
1-methyl-4-(2-phenoxyethoxy)pyrazole
CID 115753034
2-[(3,5-dichlorophenoxy)methyl]benzonitrile
CID 22688290
2-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]benzonitrile
CID 67626629
2-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688246
4-fluoro-2-[(1-propylpyrazol-4-yl)oxymethyl]benzonitrile
CID 107909495
3-chloro-4-[(1-methylpyrazol-4-yl)oxymethyl]pyridine
CID 116794133

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)oxymethyl]benzonitrile?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)oxymethyl]benzonitrile (CID 115753079) is 2-[(1-methylpyrazol-4-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)oxymethyl]benzonitrile?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)oxymethyl]benzonitrile is Cn1cc(OCc2ccccc2C#N)cn1.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)oxymethyl]benzonitrile?
The InChIKey is NTJVUERXOBUMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-15-8-12(7-14-15)16-9-11-5-3-2-4-10(11)6-13/h2-5,7-8H,9H2,1H3.
What are the key properties of 2-[(1-methylpyrazol-4-yl)oxymethyl]benzonitrile?
2-[(1-methylpyrazol-4-yl)oxymethyl]benzonitrile has a molecular weight of 213.24 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 115753079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).