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

C23H21N3OS — CID 2925067

IUPAC5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccccc3)C2)cc1
InChIInChI=1S/C23H21N3OS/c1-27-20-14-12-17(13-15-20)21-16-22(18-8-4-2-5-9-18)26(25-21)23(28)24-19-10-6-3-7-11-19/h2-15,22H,16H2,1H3,(H,24,28)
InChIKeyPCWLUMZRHWTYSZ-UHFFFAOYSA-N
MW387.51 g/mol
LogP5.24
Rot. Bonds4

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

5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 2925067) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID2925067
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccccc3)C2)cc1
InChIInChI=1S/C23H21N3OS/c1-27-20-14-12-17(13-15-20)21-16-22(18-8-4-2-5-9-18)26(25-21)23(28)24-19-10-6-3-7-11-19/h2-15,22H,16H2,1H3,(H,24,28)
InChIKeyPCWLUMZRHWTYSZ-UHFFFAOYSA-N
XLogP5.24
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide (CID 2925067) is 5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide is COc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccccc3)C2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is PCWLUMZRHWTYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-27-20-14-12-17(13-15-20)21-16-22(18-8-4-2-5-9-18)26(25-21)23(28)24-19-10-6-3-7-11-19/h2-15,22H,16H2,1H3,(H,24,28).
What are the key properties of 5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 387.51 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 2925067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).