3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide

C18H23N3O3S — CID 51128124

IUPAC3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
SMILESCc1cc(C)n(Cc2cccc(C(=O)NCC3CCS(=O)(=O)C3)c2)n1
InChIInChI=1S/C18H23N3O3S/c1-13-8-14(2)21(20-13)11-15-4-3-5-17(9-15)18(22)19-10-16-6-7-25(23,24)12-16/h3-5,8-9,16H,6-7,10-12H2,1-2H3,(H,19,22)
InChIKeyDWUNRTRAGLDIQJ-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.71
Rot. Bonds5

About 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide (PubChem CID 51128124) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
PubChem CID51128124
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
SMILESCc1cc(C)n(Cc2cccc(C(=O)NCC3CCS(=O)(=O)C3)c2)n1
InChIInChI=1S/C18H23N3O3S/c1-13-8-14(2)21(20-13)11-15-4-3-5-17(9-15)18(22)19-10-16-6-7-25(23,24)12-16/h3-5,8-9,16H,6-7,10-12H2,1-2H3,(H,19,22)
InChIKeyDWUNRTRAGLDIQJ-UHFFFAOYSA-N
XLogP1.71
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(piperidin-3-ylmethyl)benzamide
CID 119461459
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(2S)-oxan-2-yl]methyl]benzamide
CID 95595180
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 119456634
N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide
CID 62131621
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119451087
1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94178790
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645620
N-[(1,1-dioxothiolan-3-yl)methyl]-6-methylpyridine-2-carboxamide
CID 47157029
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19292552
5-[[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226807
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56517585

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
The IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide (CID 51128124) is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide.
What is the SMILES notation for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
The canonical SMILES for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide is Cc1cc(C)n(Cc2cccc(C(=O)NCC3CCS(=O)(=O)C3)c2)n1.
What is the InChIKey of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
The InChIKey is DWUNRTRAGLDIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-13-8-14(2)21(20-13)11-15-4-3-5-17(9-15)18(22)19-10-16-6-7-25(23,24)12-16/h3-5,8-9,16H,6-7,10-12H2,1-2H3,(H,19,22).
What are the key properties of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide has a molecular weight of 361.47 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide is sourced from PubChem (CID 51128124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).