3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenylsulfanylmethyl)phenyl]ethyl]pyrazol-1-yl]methyl]-N-methylbenzamide

C29H29N3O2S — CID 161062532

IUPAC3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenylsulfanylmethyl)phenyl]ethyl]pyrazol-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2nc(C)c(CC(=O)c3ccc(CSc4ccccc4)cc3)c2C)c1
InChIInChI=1S/C29H29N3O2S/c1-20-27(21(2)32(31-20)18-23-8-7-9-25(16-23)29(34)30-3)17-28(33)24-14-12-22(13-15-24)19-35-26-10-5-4-6-11-26/h4-16H,17-19H2,1-3H3,(H,30,34)
InChIKeyYSCMCIRWIASBBW-UHFFFAOYSA-N
MW483.64 g/mol
LogP5.63
Rot. Bonds9

About 3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenylsulfanylmethyl)phenyl]ethyl]pyrazol-1-yl]methyl]-N-methylbenzamide

3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenylsulfanylmethyl)phenyl]ethyl]pyrazol-1-yl]methyl]-N-methylbenzamide (PubChem CID 161062532) has the molecular formula C29H29N3O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is 3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenylsulfanylmethyl)phenyl]ethyl]pyrazol-1-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenylsulfanylmethyl)phenyl]ethyl]pyrazol-1-yl]methyl]-N-methylbenzamide
PubChem CID161062532
Molecular FormulaC29H29N3O2S
Molecular Weight483.64 g/mol
Exact Mass483.20
IUPAC Name3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenylsulfanylmethyl)phenyl]ethyl]pyrazol-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2nc(C)c(CC(=O)c3ccc(CSc4ccccc4)cc3)c2C)c1
InChIInChI=1S/C29H29N3O2S/c1-20-27(21(2)32(31-20)18-23-8-7-9-25(16-23)29(34)30-3)17-28(33)24-14-12-22(13-15-24)19-35-26-10-5-4-6-11-26/h4-16H,17-19H2,1-3H3,(H,30,34)
InChIKeyYSCMCIRWIASBBW-UHFFFAOYSA-N
XLogP5.63
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[2-[4-[(4-chlorophenoxy)methyl]phenyl]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide
CID 161458389
1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one
CID 161029152
2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[4-(phenoxymethyl)phenyl]ethanone
CID 159041371
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methylsulfanylmethyl)benzamide
CID 8944114
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid
CID 84612805
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 31116988
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide
CID 33203749
methyl 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrazol-4-yl]acetate;4-(trifluoromethyl)benzenethiol
CID 162160312
N-methyl-3-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzamide
CID 75391007
1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139
N-[[3-(methylcarbamoyl)phenyl]methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
CID 78853234
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-tert-butylbenzamide
CID 8943315

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenylsulfanylmethyl)phenyl]ethyl]pyrazol-1-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenylsulfanylmethyl)phenyl]ethyl]pyrazol-1-yl]methyl]-N-methylbenzamide (CID 161062532) is 3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenylsulfanylmethyl)phenyl]ethyl]pyrazol-1-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenylsulfanylmethyl)phenyl]ethyl]pyrazol-1-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenylsulfanylmethyl)phenyl]ethyl]pyrazol-1-yl]methyl]-N-methylbenzamide is CNC(=O)c1cccc(Cn2nc(C)c(CC(=O)c3ccc(CSc4ccccc4)cc3)c2C)c1.
What is the InChIKey of 3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenylsulfanylmethyl)phenyl]ethyl]pyrazol-1-yl]methyl]-N-methylbenzamide?
The InChIKey is YSCMCIRWIASBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2S/c1-20-27(21(2)32(31-20)18-23-8-7-9-25(16-23)29(34)30-3)17-28(33)24-14-12-22(13-15-24)19-35-26-10-5-4-6-11-26/h4-16H,17-19H2,1-3H3,(H,30,34).
What are the key properties of 3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenylsulfanylmethyl)phenyl]ethyl]pyrazol-1-yl]methyl]-N-methylbenzamide?
3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenylsulfanylmethyl)phenyl]ethyl]pyrazol-1-yl]methyl]-N-methylbenzamide has a molecular weight of 483.64 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenylsulfanylmethyl)phenyl]ethyl]pyrazol-1-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 161062532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).