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

C25H22N4O2S — CID 72707724

IUPACN-[(4-methoxyphenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H22N4O2S/c1-17-8-10-18(11-9-17)23-22(16-29(28-23)20-6-4-3-5-7-20)24(30)27-25(32)26-19-12-14-21(31-2)15-13-19/h3-16H,1-2H3,(H2,26,27,30,32)
InChIKeyXYZIPKBTOPMPRH-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.98
Rot. Bonds5

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

N-[(4-methoxyphenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 72707724) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID72707724
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC NameN-[(4-methoxyphenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H22N4O2S/c1-17-8-10-18(11-9-17)23-22(16-29(28-23)20-6-4-3-5-7-20)24(30)27-25(32)26-19-12-14-21(31-2)15-13-19/h3-16H,1-2H3,(H2,26,27,30,32)
InChIKeyXYZIPKBTOPMPRH-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide (CID 72707724) is N-[(4-methoxyphenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide is COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is XYZIPKBTOPMPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-17-8-10-18(11-9-17)23-22(16-29(28-23)20-6-4-3-5-7-20)24(30)27-25(32)26-19-12-14-21(31-2)15-13-19/h3-16H,1-2H3,(H2,26,27,30,32).
What are the key properties of N-[(4-methoxyphenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide?
N-[(4-methoxyphenyl)carbamothioyl]-3-(4-methylphenyl)-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 N-[(4-methoxyphenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 72707724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).