1-(2,4-dihydroxy-6-methylphenyl)-2-(1-phenylpyrazol-4-yl)ethanone

C18H16N2O3 — CID 692802

IUPAC1-(2,4-dihydroxy-6-methylphenyl)-2-(1-phenylpyrazol-4-yl)ethanone
SMILESCc1cc(O)cc(O)c1C(=O)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H16N2O3/c1-12-7-15(21)9-17(23)18(12)16(22)8-13-10-19-20(11-13)14-5-3-2-4-6-14/h2-7,9-11,21,23H,8H2,1H3
InChIKeyWODKLKRZOYPWAJ-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.02
Rot. Bonds4

About 1-(2,4-dihydroxy-6-methylphenyl)-2-(1-phenylpyrazol-4-yl)ethanone

1-(2,4-dihydroxy-6-methylphenyl)-2-(1-phenylpyrazol-4-yl)ethanone (PubChem CID 692802) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-(2,4-dihydroxy-6-methylphenyl)-2-(1-phenylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(2,4-dihydroxy-6-methylphenyl)-2-(1-phenylpyrazol-4-yl)ethanone
PubChem CID692802
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name1-(2,4-dihydroxy-6-methylphenyl)-2-(1-phenylpyrazol-4-yl)ethanone
SMILESCc1cc(O)cc(O)c1C(=O)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H16N2O3/c1-12-7-15(21)9-17(23)18(12)16(22)8-13-10-19-20(11-13)14-5-3-2-4-6-14/h2-7,9-11,21,23H,8H2,1H3
InChIKeyWODKLKRZOYPWAJ-UHFFFAOYSA-N
XLogP3.02
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxy-6-methylphenyl)-2-(1-phenylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(2,4-dihydroxy-6-methylphenyl)-2-(1-phenylpyrazol-4-yl)ethanone (CID 692802) is 1-(2,4-dihydroxy-6-methylphenyl)-2-(1-phenylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(2,4-dihydroxy-6-methylphenyl)-2-(1-phenylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(2,4-dihydroxy-6-methylphenyl)-2-(1-phenylpyrazol-4-yl)ethanone is Cc1cc(O)cc(O)c1C(=O)Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of 1-(2,4-dihydroxy-6-methylphenyl)-2-(1-phenylpyrazol-4-yl)ethanone?
The InChIKey is WODKLKRZOYPWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12-7-15(21)9-17(23)18(12)16(22)8-13-10-19-20(11-13)14-5-3-2-4-6-14/h2-7,9-11,21,23H,8H2,1H3.
What are the key properties of 1-(2,4-dihydroxy-6-methylphenyl)-2-(1-phenylpyrazol-4-yl)ethanone?
1-(2,4-dihydroxy-6-methylphenyl)-2-(1-phenylpyrazol-4-yl)ethanone has a molecular weight of 308.34 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxy-6-methylphenyl)-2-(1-phenylpyrazol-4-yl)ethanone is sourced from PubChem (CID 692802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).