5-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-methylphenyl)-1,2-dihydropyrazole-3-thione;ethane;propane

C25H34N2O3S — CID 143412333

IUPAC5-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-methylphenyl)-1,2-dihydropyrazole-3-thione;ethane;propane
SMILESCC.CCC.COc1ccc(-c2c(-c3cc(C4CC4)c(O)cc3O)[nH][nH]c2=S)cc1C
InChIInChI=1S/C20H20N2O3S.C3H8.C2H6/c1-10-7-12(5-6-17(10)25-2)18-19(21-22-20(18)26)14-8-13(11-3-4-11)15(23)9-16(14)24;1-3-2;1-2/h5-9,11,23-24H,3-4H2,1-2H3,(H2,21,22,26);3H2,1-2H3;1-2H3
InChIKeyVAGFZMXZFMLODH-UHFFFAOYSA-N
MW442.63 g/mol
LogP7.45
Rot. Bonds4

About 5-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-methylphenyl)-1,2-dihydropyrazole-3-thione;ethane;propane

5-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-methylphenyl)-1,2-dihydropyrazole-3-thione;ethane;propane (PubChem CID 143412333) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is 5-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-methylphenyl)-1,2-dihydropyrazole-3-thione;ethane;propane.

Molecular Properties

Compound Name5-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-methylphenyl)-1,2-dihydropyrazole-3-thione;ethane;propane
PubChem CID143412333
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name5-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-methylphenyl)-1,2-dihydropyrazole-3-thione;ethane;propane
SMILESCC.CCC.COc1ccc(-c2c(-c3cc(C4CC4)c(O)cc3O)[nH][nH]c2=S)cc1C
InChIInChI=1S/C20H20N2O3S.C3H8.C2H6/c1-10-7-12(5-6-17(10)25-2)18-19(21-22-20(18)26)14-8-13(11-3-4-11)15(23)9-16(14)24;1-3-2;1-2/h5-9,11,23-24H,3-4H2,1-2H3,(H2,21,22,26);3H2,1-2H3;1-2H3
InChIKeyVAGFZMXZFMLODH-UHFFFAOYSA-N
XLogP7.45
TPSA81.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-methylphenyl)-1,2-dihydropyrazole-3-thione;ethane;propane?
The IUPAC name of 5-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-methylphenyl)-1,2-dihydropyrazole-3-thione;ethane;propane (CID 143412333) is 5-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-methylphenyl)-1,2-dihydropyrazole-3-thione;ethane;propane.
What is the SMILES notation for 5-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-methylphenyl)-1,2-dihydropyrazole-3-thione;ethane;propane?
The canonical SMILES for 5-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-methylphenyl)-1,2-dihydropyrazole-3-thione;ethane;propane is CC.CCC.COc1ccc(-c2c(-c3cc(C4CC4)c(O)cc3O)[nH][nH]c2=S)cc1C.
What is the InChIKey of 5-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-methylphenyl)-1,2-dihydropyrazole-3-thione;ethane;propane?
The InChIKey is VAGFZMXZFMLODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S.C3H8.C2H6/c1-10-7-12(5-6-17(10)25-2)18-19(21-22-20(18)26)14-8-13(11-3-4-11)15(23)9-16(14)24;1-3-2;1-2/h5-9,11,23-24H,3-4H2,1-2H3,(H2,21,22,26);3H2,1-2H3;1-2H3.
What are the key properties of 5-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-methylphenyl)-1,2-dihydropyrazole-3-thione;ethane;propane?
5-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-methylphenyl)-1,2-dihydropyrazole-3-thione;ethane;propane has a molecular weight of 442.63 g/mol, XLogP of 7.45, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-methylphenyl)-1,2-dihydropyrazole-3-thione;ethane;propane is sourced from PubChem (CID 143412333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).