5-(4-hydroxy-3-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide

C23H21N3O2S — CID 137175205

IUPAC5-(4-hydroxy-3-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1cc(C2=NN(C(=S)Nc3ccccc3)C(c3ccccc3)C2)ccc1O
InChIInChI=1S/C23H21N3O2S/c1-28-22-14-17(12-13-21(22)27)19-15-20(16-8-4-2-5-9-16)26(25-19)23(29)24-18-10-6-3-7-11-18/h2-14,20,27H,15H2,1H3,(H,24,29)
InChIKeyBYWLVJRVAOJQKR-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.95
Rot. Bonds4

About 5-(4-hydroxy-3-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide

5-(4-hydroxy-3-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 137175205) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 5-(4-hydroxy-3-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-hydroxy-3-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID137175205
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name5-(4-hydroxy-3-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1cc(C2=NN(C(=S)Nc3ccccc3)C(c3ccccc3)C2)ccc1O
InChIInChI=1S/C23H21N3O2S/c1-28-22-14-17(12-13-21(22)27)19-15-20(16-8-4-2-5-9-16)26(25-19)23(29)24-18-10-6-3-7-11-18/h2-14,20,27H,15H2,1H3,(H,24,29)
InChIKeyBYWLVJRVAOJQKR-UHFFFAOYSA-N
XLogP4.95
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-(4-hydroxy-3-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-3-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-hydroxy-3-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide (CID 137175205) is 5-(4-hydroxy-3-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-hydroxy-3-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-hydroxy-3-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide is COc1cc(C2=NN(C(=S)Nc3ccccc3)C(c3ccccc3)C2)ccc1O.
What is the InChIKey of 5-(4-hydroxy-3-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is BYWLVJRVAOJQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-28-22-14-17(12-13-21(22)27)19-15-20(16-8-4-2-5-9-16)26(25-19)23(29)24-18-10-6-3-7-11-18/h2-14,20,27H,15H2,1H3,(H,24,29).
What are the key properties of 5-(4-hydroxy-3-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
5-(4-hydroxy-3-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 403.51 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-3-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 137175205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).