1-(3,4-dihydroxyphenyl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone

C17H14N2O3 — CID 70074401

IUPAC1-(3,4-dihydroxyphenyl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone
SMILESO=C(Cc1cc(-c2ccccc2)n[nH]1)c1ccc(O)c(O)c1
InChIInChI=1S/C17H14N2O3/c20-15-7-6-12(8-17(15)22)16(21)10-13-9-14(19-18-13)11-4-2-1-3-5-11/h1-9,20,22H,10H2,(H,18,19)
InChIKeyIKJRJUZGBBDGQI-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.91
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone

1-(3,4-dihydroxyphenyl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone (PubChem CID 70074401) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone
PubChem CID70074401
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone
SMILESO=C(Cc1cc(-c2ccccc2)n[nH]1)c1ccc(O)c(O)c1
InChIInChI=1S/C17H14N2O3/c20-15-7-6-12(8-17(15)22)16(21)10-13-9-14(19-18-13)11-4-2-1-3-5-11/h1-9,20,22H,10H2,(H,18,19)
InChIKeyIKJRJUZGBBDGQI-UHFFFAOYSA-N
XLogP2.91
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone (CID 70074401) is 1-(3,4-dihydroxyphenyl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone is O=C(Cc1cc(-c2ccccc2)n[nH]1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone?
The InChIKey is IKJRJUZGBBDGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c20-15-7-6-12(8-17(15)22)16(21)10-13-9-14(19-18-13)11-4-2-1-3-5-11/h1-9,20,22H,10H2,(H,18,19).
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone?
1-(3,4-dihydroxyphenyl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone has a molecular weight of 294.31 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone is sourced from PubChem (CID 70074401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).