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

C24H20N4O2S — CID 72707651

IUPACN-[(4-methoxyphenyl)carbamothioyl]-1,3-diphenylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C24H20N4O2S/c1-30-20-14-12-18(13-15-20)25-24(31)26-23(29)21-16-28(19-10-6-3-7-11-19)27-22(21)17-8-4-2-5-9-17/h2-16H,1H3,(H2,25,26,29,31)
InChIKeyBEFVJTSMLGHNEY-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.67
Rot. Bonds5

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

N-[(4-methoxyphenyl)carbamothioyl]-1,3-diphenylpyrazole-4-carboxamide (PubChem CID 72707651) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)carbamothioyl]-1,3-diphenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)carbamothioyl]-1,3-diphenylpyrazole-4-carboxamide
PubChem CID72707651
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC NameN-[(4-methoxyphenyl)carbamothioyl]-1,3-diphenylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C24H20N4O2S/c1-30-20-14-12-18(13-15-20)25-24(31)26-23(29)21-16-28(19-10-6-3-7-11-19)27-22(21)17-8-4-2-5-9-17/h2-16H,1H3,(H2,25,26,29,31)
InChIKeyBEFVJTSMLGHNEY-UHFFFAOYSA-N
XLogP4.67
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-benzoyl-1-(4-methoxyphenyl)-1H-pyrazol-5-amine
CID 11601759
(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(5-methyl-1-phenyl-1H-pyrazol-4-yl)formamido]propanamide
CID 23648343
3-(4-methoxyphenyl)-N,N-dimethyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 752166
N-(4-methoxyphenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 850331
N-{4-[(4-bromo-1H-pyrazol-1-yl)methyl]benzoyl}-N'-(2-methoxyphenyl)thiourea
CID 1226341
2,5-Dihydro-2-(4-methoxyphenyl)-7-phenyl-4H-pyrazolo(3,4-d)pyridazin-4-one
CID 6409092
3-(4-chlorophenyl)-N-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1217387
N-(4-methoxyphenyl)-3-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1340223
N-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 70694214
3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide
CID 72707852
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide
CID 72707853
5-[[3-(4-Butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 145978845

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)carbamothioyl]-1,3-diphenylpyrazole-4-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)carbamothioyl]-1,3-diphenylpyrazole-4-carboxamide (CID 72707651) is N-[(4-methoxyphenyl)carbamothioyl]-1,3-diphenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)carbamothioyl]-1,3-diphenylpyrazole-4-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)carbamothioyl]-1,3-diphenylpyrazole-4-carboxamide is COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)carbamothioyl]-1,3-diphenylpyrazole-4-carboxamide?
The InChIKey is BEFVJTSMLGHNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S/c1-30-20-14-12-18(13-15-20)25-24(31)26-23(29)21-16-28(19-10-6-3-7-11-19)27-22(21)17-8-4-2-5-9-17/h2-16H,1H3,(H2,25,26,29,31).
What are the key properties of N-[(4-methoxyphenyl)carbamothioyl]-1,3-diphenylpyrazole-4-carboxamide?
N-[(4-methoxyphenyl)carbamothioyl]-1,3-diphenylpyrazole-4-carboxamide has a molecular weight of 428.52 g/mol, XLogP of 4.67, 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]-1,3-diphenylpyrazole-4-carboxamide is sourced from PubChem (CID 72707651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).