4-[(1-phenylpyrazol-3-yl)methoxy]benzonitrile

C17H13N3O — CID 62223603

IUPAC4-[(1-phenylpyrazol-3-yl)methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2ccn(-c3ccccc3)n2)cc1
InChIInChI=1S/C17H13N3O/c18-12-14-6-8-17(9-7-14)21-13-15-10-11-20(19-15)16-4-2-1-3-5-16/h1-11H,13H2
InChIKeyJRGPLCLBZACYQF-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.32
Rot. Bonds4

About 4-[(1-phenylpyrazol-3-yl)methoxy]benzonitrile

4-[(1-phenylpyrazol-3-yl)methoxy]benzonitrile (PubChem CID 62223603) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[(1-phenylpyrazol-3-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name4-[(1-phenylpyrazol-3-yl)methoxy]benzonitrile
PubChem CID62223603
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name4-[(1-phenylpyrazol-3-yl)methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2ccn(-c3ccccc3)n2)cc1
InChIInChI=1S/C17H13N3O/c18-12-14-6-8-17(9-7-14)21-13-15-10-11-20(19-15)16-4-2-1-3-5-16/h1-11H,13H2
InChIKeyJRGPLCLBZACYQF-UHFFFAOYSA-N
XLogP3.32
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-phenylpyrazol-3-yl)methoxy]benzonitrile?
The IUPAC name of 4-[(1-phenylpyrazol-3-yl)methoxy]benzonitrile (CID 62223603) is 4-[(1-phenylpyrazol-3-yl)methoxy]benzonitrile.
What is the SMILES notation for 4-[(1-phenylpyrazol-3-yl)methoxy]benzonitrile?
The canonical SMILES for 4-[(1-phenylpyrazol-3-yl)methoxy]benzonitrile is N#Cc1ccc(OCc2ccn(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[(1-phenylpyrazol-3-yl)methoxy]benzonitrile?
The InChIKey is JRGPLCLBZACYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c18-12-14-6-8-17(9-7-14)21-13-15-10-11-20(19-15)16-4-2-1-3-5-16/h1-11H,13H2.
What are the key properties of 4-[(1-phenylpyrazol-3-yl)methoxy]benzonitrile?
4-[(1-phenylpyrazol-3-yl)methoxy]benzonitrile has a molecular weight of 275.31 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-phenylpyrazol-3-yl)methoxy]benzonitrile is sourced from PubChem (CID 62223603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).