2-[4-[2-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]benzonitrile

C17H13N3O — CID 173284543

IUPAC2-[4-[2-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]benzonitrile
SMILESN#Cc1ccccc1-c1[nH]ncc1-c1ccccc1CO
InChIInChI=1S/C17H13N3O/c18-9-12-5-1-4-8-15(12)17-16(10-19-20-17)14-7-3-2-6-13(14)11-21/h1-8,10,21H,11H2,(H,19,20)
InChIKeyHPDLHBWBERERDD-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.11
Rot. Bonds3

About 2-[4-[2-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]benzonitrile

2-[4-[2-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]benzonitrile (PubChem CID 173284543) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[4-[2-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[2-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]benzonitrile
PubChem CID173284543
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name2-[4-[2-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]benzonitrile
SMILESN#Cc1ccccc1-c1[nH]ncc1-c1ccccc1CO
InChIInChI=1S/C17H13N3O/c18-9-12-5-1-4-8-15(12)17-16(10-19-20-17)14-7-3-2-6-13(14)11-21/h1-8,10,21H,11H2,(H,19,20)
InChIKeyHPDLHBWBERERDD-UHFFFAOYSA-N
XLogP3.11
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]benzonitrile?
The IUPAC name of 2-[4-[2-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]benzonitrile (CID 173284543) is 2-[4-[2-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 2-[4-[2-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]benzonitrile?
The canonical SMILES for 2-[4-[2-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]benzonitrile is N#Cc1ccccc1-c1[nH]ncc1-c1ccccc1CO.
What is the InChIKey of 2-[4-[2-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]benzonitrile?
The InChIKey is HPDLHBWBERERDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c18-9-12-5-1-4-8-15(12)17-16(10-19-20-17)14-7-3-2-6-13(14)11-21/h1-8,10,21H,11H2,(H,19,20).
What are the key properties of 2-[4-[2-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]benzonitrile?
2-[4-[2-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]benzonitrile has a molecular weight of 275.31 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 173284543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).