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

C25H22N4O3S — CID 72707853

IUPAC3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H22N4O3S/c1-31-20-12-8-17(9-13-20)23-22(16-29(28-23)19-6-4-3-5-7-19)24(30)27-25(33)26-18-10-14-21(32-2)15-11-18/h3-16H,1-2H3,(H2,26,27,30,33)
InChIKeyYECDMWPRVSKSOX-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.68
Rot. Bonds6

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

3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 72707853) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide
PubChem CID72707853
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H22N4O3S/c1-31-20-12-8-17(9-13-20)23-22(16-29(28-23)19-6-4-3-5-7-19)24(30)27-25(33)26-18-10-14-21(32-2)15-11-18/h3-16H,1-2H3,(H2,26,27,30,33)
InChIKeyYECDMWPRVSKSOX-UHFFFAOYSA-N
XLogP4.68
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide (CID 72707853) is 3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide is COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is YECDMWPRVSKSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-31-20-12-8-17(9-13-20)23-22(16-29(28-23)19-6-4-3-5-7-19)24(30)27-25(33)26-18-10-14-21(32-2)15-11-18/h3-16H,1-2H3,(H2,26,27,30,33).
What are the key properties of 3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide?
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 72707853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).