7,8-dihydroxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one;ethane

C22H19F3N2O4 — CID 164603707

IUPAC7,8-dihydroxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one;ethane
SMILESCC.Cc1cccc(-n2cc(-c3c(C(F)(F)F)oc4c(O)c(O)ccc4c3=O)cn2)c1
InChIInChI=1S/C20H13F3N2O4.C2H6/c1-10-3-2-4-12(7-10)25-9-11(8-24-25)15-16(27)13-5-6-14(26)17(28)18(13)29-19(15)20(21,22)23;1-2/h2-9,26,28H,1H3;1-2H3
InChIKeyPGRSBUHIZFIJNG-UHFFFAOYSA-N
MW432.40 g/mol
LogP5.41
Rot. Bonds2

About 7,8-dihydroxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one;ethane

7,8-dihydroxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one;ethane (PubChem CID 164603707) has the molecular formula C22H19F3N2O4 and a molecular weight of 432.40 g/mol. Its IUPAC name is 7,8-dihydroxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one;ethane.

Molecular Properties

Compound Name7,8-dihydroxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one;ethane
PubChem CID164603707
Molecular FormulaC22H19F3N2O4
Molecular Weight432.40 g/mol
Exact Mass432.13
IUPAC Name7,8-dihydroxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one;ethane
SMILESCC.Cc1cccc(-n2cc(-c3c(C(F)(F)F)oc4c(O)c(O)ccc4c3=O)cn2)c1
InChIInChI=1S/C20H13F3N2O4.C2H6/c1-10-3-2-4-12(7-10)25-9-11(8-24-25)15-16(27)13-5-6-14(26)17(28)18(13)29-19(15)20(21,22)23;1-2/h2-9,26,28H,1H3;1-2H3
InChIKeyPGRSBUHIZFIJNG-UHFFFAOYSA-N
XLogP5.41
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.40
LogP ≤ 55.41
H-Bond Donors ≤ 52
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 7,8-dihydroxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one;ethane?
The IUPAC name of 7,8-dihydroxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one;ethane (CID 164603707) is 7,8-dihydroxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one;ethane.
What is the SMILES notation for 7,8-dihydroxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one;ethane?
The canonical SMILES for 7,8-dihydroxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one;ethane is CC.Cc1cccc(-n2cc(-c3c(C(F)(F)F)oc4c(O)c(O)ccc4c3=O)cn2)c1.
What is the InChIKey of 7,8-dihydroxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one;ethane?
The InChIKey is PGRSBUHIZFIJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O4.C2H6/c1-10-3-2-4-12(7-10)25-9-11(8-24-25)15-16(27)13-5-6-14(26)17(28)18(13)29-19(15)20(21,22)23;1-2/h2-9,26,28H,1H3;1-2H3.
What are the key properties of 7,8-dihydroxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one;ethane?
7,8-dihydroxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one;ethane has a molecular weight of 432.40 g/mol, XLogP of 5.41, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one;ethane is sourced from PubChem (CID 164603707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).