N-(2-benzylsulfanylethyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

C23H27N3OS — CID 9470309

IUPACN-(2-benzylsulfanylethyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)NCCSCc3ccccc3)c2C)cc1
InChIInChI=1S/C23H27N3OS/c1-17-9-11-20(12-10-17)15-26-19(3)22(18(2)25-26)23(27)24-13-14-28-16-21-7-5-4-6-8-21/h4-12H,13-16H2,1-3H3,(H,24,27)
InChIKeyFSOHJRQRUZYYTL-UHFFFAOYSA-N
MW393.56 g/mol
LogP4.52
Rot. Bonds8

About N-(2-benzylsulfanylethyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

N-(2-benzylsulfanylethyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 9470309) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
PubChem CID9470309
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC NameN-(2-benzylsulfanylethyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)NCCSCc3ccccc3)c2C)cc1
InChIInChI=1S/C23H27N3OS/c1-17-9-11-20(12-10-17)15-26-19(3)22(18(2)25-26)23(27)24-13-14-28-16-21-7-5-4-6-8-21/h4-12H,13-16H2,1-3H3,(H,24,27)
InChIKeyFSOHJRQRUZYYTL-UHFFFAOYSA-N
XLogP4.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-1-[(4-methylphenyl)methyl]-N-(4-phenylbutyl)pyrazole-4-carboxamide
CID 24563594
1-benzyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide
CID 32964770
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-phenylpropyl)pyrazole-4-carboxamide
CID 27647040
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
1-benzyl-N-[2-(N-ethyl-2-methylanilino)ethyl]-3,5-dimethylpyrazole-4-carboxamide
CID 55964829
N-[(4-methoxyphenyl)methyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9208102
1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 9209843
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylimidazole-4-carboxamide
CID 27708220
1-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide
CID 78800646
1-benzyl-N-(2-fluoro-5-methylphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 35599064
3,5-dimethyl-1-[(4-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]pyrazole-4-carboxamide
CID 9227751
1-benzyl-3,5-dimethyl-N-[1-oxo-1-(propylamino)propan-2-yl]pyrazole-4-carboxamide
CID 46612646

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (CID 9470309) is N-(2-benzylsulfanylethyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is Cc1ccc(Cn2nc(C)c(C(=O)NCCSCc3ccccc3)c2C)cc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is FSOHJRQRUZYYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-17-9-11-20(12-10-17)15-26-19(3)22(18(2)25-26)23(27)24-13-14-28-16-21-7-5-4-6-8-21/h4-12H,13-16H2,1-3H3,(H,24,27).
What are the key properties of N-(2-benzylsulfanylethyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
N-(2-benzylsulfanylethyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 393.56 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 9470309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).