1-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]ethanone

C12H12N2O2 — CID 59151491

IUPAC1-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]ethanone
SMILESCC(=O)c1cc(-c2ccc(CO)cc2)n[nH]1
InChIInChI=1S/C12H12N2O2/c1-8(16)11-6-12(14-13-11)10-4-2-9(7-15)3-5-10/h2-6,15H,7H2,1H3,(H,13,14)
InChIKeyAOADOIJOPJGBJY-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.77
Rot. Bonds3

About 1-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]ethanone

1-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]ethanone (PubChem CID 59151491) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]ethanone
PubChem CID59151491
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]ethanone
SMILESCC(=O)c1cc(-c2ccc(CO)cc2)n[nH]1
InChIInChI=1S/C12H12N2O2/c1-8(16)11-6-12(14-13-11)10-4-2-9(7-15)3-5-10/h2-6,15H,7H2,1H3,(H,13,14)
InChIKeyAOADOIJOPJGBJY-UHFFFAOYSA-N
XLogP1.77
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]ethanone?
The IUPAC name of 1-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]ethanone (CID 59151491) is 1-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]ethanone?
The canonical SMILES for 1-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]ethanone is CC(=O)c1cc(-c2ccc(CO)cc2)n[nH]1.
What is the InChIKey of 1-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]ethanone?
The InChIKey is AOADOIJOPJGBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-8(16)11-6-12(14-13-11)10-4-2-9(7-15)3-5-10/h2-6,15H,7H2,1H3,(H,13,14).
What are the key properties of 1-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]ethanone?
1-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]ethanone has a molecular weight of 216.24 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]ethanone is sourced from PubChem (CID 59151491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).