2-benzhydrylsulfanyl-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide

C27H27N3OS — CID 24659414

IUPAC2-benzhydrylsulfanyl-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
SMILESCc1ccc(-n2nc(C)c(NC(=O)CSC(c3ccccc3)c3ccccc3)c2C)cc1
InChIInChI=1S/C27H27N3OS/c1-19-14-16-24(17-15-19)30-21(3)26(20(2)29-30)28-25(31)18-32-27(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,27H,18H2,1-3H3,(H,28,31)
InChIKeyVCWMAYQGSMXMGM-UHFFFAOYSA-N
MW441.60 g/mol
LogP6.26
Rot. Bonds7

About 2-benzhydrylsulfanyl-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide

2-benzhydrylsulfanyl-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide (PubChem CID 24659414) has the molecular formula C27H27N3OS and a molecular weight of 441.60 g/mol. Its IUPAC name is 2-benzhydrylsulfanyl-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-benzhydrylsulfanyl-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
PubChem CID24659414
Molecular FormulaC27H27N3OS
Molecular Weight441.60 g/mol
Exact Mass441.19
IUPAC Name2-benzhydrylsulfanyl-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
SMILESCc1ccc(-n2nc(C)c(NC(=O)CSC(c3ccccc3)c3ccccc3)c2C)cc1
InChIInChI=1S/C27H27N3OS/c1-19-14-16-24(17-15-19)30-21(3)26(20(2)29-30)28-25(31)18-32-27(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,27H,18H2,1-3H3,(H,28,31)
InChIKeyVCWMAYQGSMXMGM-UHFFFAOYSA-N
XLogP6.26
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 16528207
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9392246
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-phenylsulfanylacetamide
CID 78762299
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-phenylphenyl)acetamide
CID 24659529
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-phenoxyacetamide
CID 42989450
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[(R)-furan-2-yl(phenyl)methyl]amino]acetamide
CID 8755864
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide
CID 8755862
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7795374
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 34398137
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 8897851
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
CID 7977450
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
CID 42982367

Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylsulfanyl-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide?
The IUPAC name of 2-benzhydrylsulfanyl-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide (CID 24659414) is 2-benzhydrylsulfanyl-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-benzhydrylsulfanyl-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide?
The canonical SMILES for 2-benzhydrylsulfanyl-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide is Cc1ccc(-n2nc(C)c(NC(=O)CSC(c3ccccc3)c3ccccc3)c2C)cc1.
What is the InChIKey of 2-benzhydrylsulfanyl-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide?
The InChIKey is VCWMAYQGSMXMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3OS/c1-19-14-16-24(17-15-19)30-21(3)26(20(2)29-30)28-25(31)18-32-27(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,27H,18H2,1-3H3,(H,28,31).
What are the key properties of 2-benzhydrylsulfanyl-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide?
2-benzhydrylsulfanyl-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide has a molecular weight of 441.60 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylsulfanyl-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 24659414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).