2-(1-phenylpyrazol-4-yl)-1-(2,3,4-trihydroxyphenyl)ethanone

C17H14N2O4 — CID 805519

IUPAC2-(1-phenylpyrazol-4-yl)-1-(2,3,4-trihydroxyphenyl)ethanone
SMILESO=C(Cc1cnn(-c2ccccc2)c1)c1ccc(O)c(O)c1O
InChIInChI=1S/C17H14N2O4/c20-14-7-6-13(16(22)17(14)23)15(21)8-11-9-18-19(10-11)12-4-2-1-3-5-12/h1-7,9-10,20,22-23H,8H2
InChIKeyDUNQZZMQXKCENE-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.41
Rot. Bonds4

About 2-(1-phenylpyrazol-4-yl)-1-(2,3,4-trihydroxyphenyl)ethanone

2-(1-phenylpyrazol-4-yl)-1-(2,3,4-trihydroxyphenyl)ethanone (PubChem CID 805519) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-(1-phenylpyrazol-4-yl)-1-(2,3,4-trihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1-phenylpyrazol-4-yl)-1-(2,3,4-trihydroxyphenyl)ethanone
PubChem CID805519
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name2-(1-phenylpyrazol-4-yl)-1-(2,3,4-trihydroxyphenyl)ethanone
SMILESO=C(Cc1cnn(-c2ccccc2)c1)c1ccc(O)c(O)c1O
InChIInChI=1S/C17H14N2O4/c20-14-7-6-13(16(22)17(14)23)15(21)8-11-9-18-19(10-11)12-4-2-1-3-5-12/h1-7,9-10,20,22-23H,8H2
InChIKeyDUNQZZMQXKCENE-UHFFFAOYSA-N
XLogP2.41
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-(1-phenylpyrazol-4-yl)-1-(2,3,4-trihydroxyphenyl)ethanone?
The IUPAC name of 2-(1-phenylpyrazol-4-yl)-1-(2,3,4-trihydroxyphenyl)ethanone (CID 805519) is 2-(1-phenylpyrazol-4-yl)-1-(2,3,4-trihydroxyphenyl)ethanone.
What is the SMILES notation for 2-(1-phenylpyrazol-4-yl)-1-(2,3,4-trihydroxyphenyl)ethanone?
The canonical SMILES for 2-(1-phenylpyrazol-4-yl)-1-(2,3,4-trihydroxyphenyl)ethanone is O=C(Cc1cnn(-c2ccccc2)c1)c1ccc(O)c(O)c1O.
What is the InChIKey of 2-(1-phenylpyrazol-4-yl)-1-(2,3,4-trihydroxyphenyl)ethanone?
The InChIKey is DUNQZZMQXKCENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c20-14-7-6-13(16(22)17(14)23)15(21)8-11-9-18-19(10-11)12-4-2-1-3-5-12/h1-7,9-10,20,22-23H,8H2.
What are the key properties of 2-(1-phenylpyrazol-4-yl)-1-(2,3,4-trihydroxyphenyl)ethanone?
2-(1-phenylpyrazol-4-yl)-1-(2,3,4-trihydroxyphenyl)ethanone has a molecular weight of 310.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylpyrazol-4-yl)-1-(2,3,4-trihydroxyphenyl)ethanone is sourced from PubChem (CID 805519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).