5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2-dihydropyrazole-3-thione

C21H21N3O2S — CID 135524045

IUPAC5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2-dihydropyrazole-3-thione
SMILESCC(C)c1cc(-c2[nH][nH]c(=S)c2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C21H21N3O2S/c1-11(2)14-9-15(18(26)10-17(14)25)20-19(21(27)23-22-20)13-4-5-16-12(8-13)6-7-24(16)3/h4-11,25-26H,1-3H3,(H2,22,23,27)
InChIKeyQNASPKYIXRLTSE-UHFFFAOYSA-N
MW379.49 g/mol
LogP5.43
Rot. Bonds3

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2-dihydropyrazole-3-thione

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2-dihydropyrazole-3-thione (PubChem CID 135524045) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2-dihydropyrazole-3-thione.

Molecular Properties

Compound Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2-dihydropyrazole-3-thione
PubChem CID135524045
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2-dihydropyrazole-3-thione
SMILESCC(C)c1cc(-c2[nH][nH]c(=S)c2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C21H21N3O2S/c1-11(2)14-9-15(18(26)10-17(14)25)20-19(21(27)23-22-20)13-4-5-16-12(8-13)6-7-24(16)3/h4-11,25-26H,1-3H3,(H2,22,23,27)
InChIKeyQNASPKYIXRLTSE-UHFFFAOYSA-N
XLogP5.43
TPSA76.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.49
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-amino-4-(1-methylindol-5-yl)-1H-pyrazol-5-yl]-6-propan-2-ylbenzene-1,3-diol
CID 135524044
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1λ3-ioda-2,4-diazacyclopent-5-ene-3-thione
CID 143232512
5-(4-fluorophenyl)-1-methylindole
CID 172686115
5-chloro-6-(1-methylindol-5-yl)-2-propan-2-yl-1H-indole
CID 176925862
ethane;1-methyl-5-(5-propan-2-ylthiophen-2-yl)indole
CID 163257285
5-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-[ethyl(propan-2-yl)amino]-4-methoxyphenyl]-1,2-dihydropyrazole-3-thione
CID 135524070
4-[5-amino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-5-methoxy-2-propan-2-ylphenol
CID 136603143
5-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1,2-dihydropyrazole-3-thione
CID 135465344
N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
CID 135971886
1-(1-methylindol-5-yl)ethanol
CID 83387761
2-methyl-1-(1-methylindol-5-yl)propan-1-one
CID 83388491
[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl]carbamic acid
CID 151540062

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2-dihydropyrazole-3-thione?
The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2-dihydropyrazole-3-thione (CID 135524045) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2-dihydropyrazole-3-thione.
What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2-dihydropyrazole-3-thione?
The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2-dihydropyrazole-3-thione is CC(C)c1cc(-c2[nH][nH]c(=S)c2-c2ccc3c(ccn3C)c2)c(O)cc1O.
What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2-dihydropyrazole-3-thione?
The InChIKey is QNASPKYIXRLTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-11(2)14-9-15(18(26)10-17(14)25)20-19(21(27)23-22-20)13-4-5-16-12(8-13)6-7-24(16)3/h4-11,25-26H,1-3H3,(H2,22,23,27).
What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2-dihydropyrazole-3-thione?
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2-dihydropyrazole-3-thione has a molecular weight of 379.49 g/mol, XLogP of 5.43, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2-dihydropyrazole-3-thione is sourced from PubChem (CID 135524045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).