2-(2-methoxy-4-pyrazol-1-ylphenyl)acetonitrile

C12H11N3O — CID 59343517

IUPAC2-(2-methoxy-4-pyrazol-1-ylphenyl)acetonitrile
SMILESCOc1cc(-n2cccn2)ccc1CC#N
InChIInChI=1S/C12H11N3O/c1-16-12-9-11(15-8-2-7-14-15)4-3-10(12)5-6-13/h2-4,7-9H,5H2,1H3
InChIKeySPBOPPASLATOOR-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.95
Rot. Bonds3

About 2-(2-methoxy-4-pyrazol-1-ylphenyl)acetonitrile

2-(2-methoxy-4-pyrazol-1-ylphenyl)acetonitrile (PubChem CID 59343517) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-(2-methoxy-4-pyrazol-1-ylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-methoxy-4-pyrazol-1-ylphenyl)acetonitrile
PubChem CID59343517
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name2-(2-methoxy-4-pyrazol-1-ylphenyl)acetonitrile
SMILESCOc1cc(-n2cccn2)ccc1CC#N
InChIInChI=1S/C12H11N3O/c1-16-12-9-11(15-8-2-7-14-15)4-3-10(12)5-6-13/h2-4,7-9H,5H2,1H3
InChIKeySPBOPPASLATOOR-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-pyrazol-1-ylphenyl)acetonitrile?
The IUPAC name of 2-(2-methoxy-4-pyrazol-1-ylphenyl)acetonitrile (CID 59343517) is 2-(2-methoxy-4-pyrazol-1-ylphenyl)acetonitrile.
What is the SMILES notation for 2-(2-methoxy-4-pyrazol-1-ylphenyl)acetonitrile?
The canonical SMILES for 2-(2-methoxy-4-pyrazol-1-ylphenyl)acetonitrile is COc1cc(-n2cccn2)ccc1CC#N.
What is the InChIKey of 2-(2-methoxy-4-pyrazol-1-ylphenyl)acetonitrile?
The InChIKey is SPBOPPASLATOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-16-12-9-11(15-8-2-7-14-15)4-3-10(12)5-6-13/h2-4,7-9H,5H2,1H3.
What are the key properties of 2-(2-methoxy-4-pyrazol-1-ylphenyl)acetonitrile?
2-(2-methoxy-4-pyrazol-1-ylphenyl)acetonitrile has a molecular weight of 213.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-pyrazol-1-ylphenyl)acetonitrile is sourced from PubChem (CID 59343517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).