5-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1,2-dihydropyrazole-3-thione

C20H19N3O2S — CID 135465344

IUPAC5-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1,2-dihydropyrazole-3-thione
SMILESCC(C)n1ccc2c(-c3c(-c4ccc(O)cc4O)[nH][nH]c3=S)cccc21
InChIInChI=1S/C20H19N3O2S/c1-11(2)23-9-8-13-14(4-3-5-16(13)23)18-19(21-22-20(18)26)15-7-6-12(24)10-17(15)25/h3-11,24-25H,1-2H3,(H2,21,22,26)
InChIKeySMEFZCAAGJNFLP-UHFFFAOYSA-N
MW365.46 g/mol
LogP5.35
Rot. Bonds3

About 5-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1,2-dihydropyrazole-3-thione

5-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1,2-dihydropyrazole-3-thione (PubChem CID 135465344) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 5-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1,2-dihydropyrazole-3-thione.

Molecular Properties

Compound Name5-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1,2-dihydropyrazole-3-thione
PubChem CID135465344
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name5-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1,2-dihydropyrazole-3-thione
SMILESCC(C)n1ccc2c(-c3c(-c4ccc(O)cc4O)[nH][nH]c3=S)cccc21
InChIInChI=1S/C20H19N3O2S/c1-11(2)23-9-8-13-14(4-3-5-16(13)23)18-19(21-22-20(18)26)15-7-6-12(24)10-17(15)25/h3-11,24-25H,1-2H3,(H2,21,22,26)
InChIKeySMEFZCAAGJNFLP-UHFFFAOYSA-N
XLogP5.35
TPSA76.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.46
LogP ≤ 55.35
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-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1,2-dihydropyrazole-3-thione?
The IUPAC name of 5-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1,2-dihydropyrazole-3-thione (CID 135465344) is 5-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1,2-dihydropyrazole-3-thione.
What is the SMILES notation for 5-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1,2-dihydropyrazole-3-thione?
The canonical SMILES for 5-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1,2-dihydropyrazole-3-thione is CC(C)n1ccc2c(-c3c(-c4ccc(O)cc4O)[nH][nH]c3=S)cccc21.
What is the InChIKey of 5-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1,2-dihydropyrazole-3-thione?
The InChIKey is SMEFZCAAGJNFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-11(2)23-9-8-13-14(4-3-5-16(13)23)18-19(21-22-20(18)26)15-7-6-12(24)10-17(15)25/h3-11,24-25H,1-2H3,(H2,21,22,26).
What are the key properties of 5-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1,2-dihydropyrazole-3-thione?
5-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1,2-dihydropyrazole-3-thione has a molecular weight of 365.46 g/mol, XLogP of 5.35, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1,2-dihydropyrazole-3-thione is sourced from PubChem (CID 135465344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).