N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide

C17H21N3O5S — CID 51194437

IUPACN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C17H21N3O5S/c1-11-8-16(20(19-11)13-6-7-26(22,23)10-13)18-17(21)12-4-5-14(24-2)15(9-12)25-3/h4-5,8-9,13H,6-7,10H2,1-3H3,(H,18,21)
InChIKeyKBJIMVRXKRELAZ-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.82
Rot. Bonds5

About N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide (PubChem CID 51194437) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide
PubChem CID51194437
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C17H21N3O5S/c1-11-8-16(20(19-11)13-6-7-26(22,23)10-13)18-17(21)12-4-5-14(24-2)15(9-12)25-3/h4-5,8-9,13H,6-7,10H2,1-3H3,(H,18,21)
InChIKeyKBJIMVRXKRELAZ-UHFFFAOYSA-N
XLogP1.82
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55556997
4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide
CID 39974922
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide
CID 47781441
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-4-imidazol-1-ylbenzamide
CID 47785451
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-propan-2-yloxypyridine-3-carboxamide
CID 166188654
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1,3-thiazole-4-carboxamide
CID 63049746
ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
CID 99976088
4-chloro-3-(diethylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55377353
4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55572849
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 27543096
2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 45283901
3-(2,4-dimethylphenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide
CID 134043223

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide (CID 51194437) is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide?
The InChIKey is KBJIMVRXKRELAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-11-8-16(20(19-11)13-6-7-26(22,23)10-13)18-17(21)12-4-5-14(24-2)15(9-12)25-3/h4-5,8-9,13H,6-7,10H2,1-3H3,(H,18,21).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide?
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide has a molecular weight of 379.44 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 51194437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).