3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide

C25H22N4O2S — CID 72707852

IUPAC3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C25H22N4O2S/c1-17-8-12-19(13-9-17)26-25(32)27-24(30)22-16-29(20-6-4-3-5-7-20)28-23(22)18-10-14-21(31-2)15-11-18/h3-16H,1-2H3,(H2,26,27,30,32)
InChIKeyCYDLLVRGTOAFHG-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.98
Rot. Bonds5

About 3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide

3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 72707852) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide
PubChem CID72707852
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C25H22N4O2S/c1-17-8-12-19(13-9-17)26-25(32)27-24(30)22-16-29(20-6-4-3-5-7-20)28-23(22)18-10-14-21(31-2)15-11-18/h3-16H,1-2H3,(H2,26,27,30,32)
InChIKeyCYDLLVRGTOAFHG-UHFFFAOYSA-N
XLogP4.98
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide 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 3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide (CID 72707852) is 3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)Nc2ccc(C)cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is CYDLLVRGTOAFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-17-8-12-19(13-9-17)26-25(32)27-24(30)22-16-29(20-6-4-3-5-7-20)28-23(22)18-10-14-21(31-2)15-11-18/h3-16H,1-2H3,(H2,26,27,30,32).
What are the key properties of 3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide?
3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 72707852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).