3-(2-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide

C23H21N3OS — CID 10981956

IUPAC3-(2-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(NC(=S)N2N=C(c3ccccc3)CC2c2ccccc2O)cc1
InChIInChI=1S/C23H21N3OS/c1-16-11-13-18(14-12-16)24-23(28)26-21(19-9-5-6-10-22(19)27)15-20(25-26)17-7-3-2-4-8-17/h2-14,21,27H,15H2,1H3,(H,24,28)
InChIKeyYEHFESQCXYMYGB-UHFFFAOYSA-N
MW387.51 g/mol
LogP5.25
Rot. Bonds3

About 3-(2-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide

3-(2-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 10981956) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID10981956
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name3-(2-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(NC(=S)N2N=C(c3ccccc3)CC2c2ccccc2O)cc1
InChIInChI=1S/C23H21N3OS/c1-16-11-13-18(14-12-16)24-23(28)26-21(19-9-5-6-10-22(19)27)15-20(25-26)17-7-3-2-4-8-17/h2-14,21,27H,15H2,1H3,(H,24,28)
InChIKeyYEHFESQCXYMYGB-UHFFFAOYSA-N
XLogP5.25
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(2-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 10981956) is 3-(2-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(2-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(2-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is Cc1ccc(NC(=S)N2N=C(c3ccccc3)CC2c2ccccc2O)cc1.
What is the InChIKey of 3-(2-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is YEHFESQCXYMYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-16-11-13-18(14-12-16)24-23(28)26-21(19-9-5-6-10-22(19)27)15-20(25-26)17-7-3-2-4-8-17/h2-14,21,27H,15H2,1H3,(H,24,28).
What are the key properties of 3-(2-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
3-(2-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 387.51 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 10981956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).