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

C11H10N2O — CID 121358272

IUPAC1-[3-(1H-pyrazol-4-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cn[nH]c2)c1
InChIInChI=1S/C11H10N2O/c1-8(14)9-3-2-4-10(5-9)11-6-12-13-7-11/h2-7H,1H3,(H,12,13)
InChIKeyOLNWKZUPQMUDFF-UHFFFAOYSA-N
MW186.21 g/mol
LogP2.28
Rot. Bonds2

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

1-[3-(1H-pyrazol-4-yl)phenyl]ethanone (PubChem CID 121358272) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-[3-(1H-pyrazol-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(1H-pyrazol-4-yl)phenyl]ethanone
PubChem CID121358272
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name1-[3-(1H-pyrazol-4-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cn[nH]c2)c1
InChIInChI=1S/C11H10N2O/c1-8(14)9-3-2-4-10(5-9)11-6-12-13-7-11/h2-7H,1H3,(H,12,13)
InChIKeyOLNWKZUPQMUDFF-UHFFFAOYSA-N
XLogP2.28
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-pyrazol-4-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(1H-pyrazol-4-yl)phenyl]ethanone (CID 121358272) is 1-[3-(1H-pyrazol-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(1H-pyrazol-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(1H-pyrazol-4-yl)phenyl]ethanone is CC(=O)c1cccc(-c2cn[nH]c2)c1.
What is the InChIKey of 1-[3-(1H-pyrazol-4-yl)phenyl]ethanone?
The InChIKey is OLNWKZUPQMUDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c1-8(14)9-3-2-4-10(5-9)11-6-12-13-7-11/h2-7H,1H3,(H,12,13).
What are the key properties of 1-[3-(1H-pyrazol-4-yl)phenyl]ethanone?
1-[3-(1H-pyrazol-4-yl)phenyl]ethanone has a molecular weight of 186.21 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-pyrazol-4-yl)phenyl]ethanone is sourced from PubChem (CID 121358272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).