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

C18H19N5O3S — CID 47785451

IUPACN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-4-imidazol-1-ylbenzamide
SMILESCc1cc(NC(=O)c2ccc(-n3ccnc3)cc2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H19N5O3S/c1-13-10-17(23(21-13)16-6-9-27(25,26)11-16)20-18(24)14-2-4-15(5-3-14)22-8-7-19-12-22/h2-5,7-8,10,12,16H,6,9,11H2,1H3,(H,20,24)
InChIKeyMCNQPPSYHWOQCR-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.99
Rot. Bonds4

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

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-4-imidazol-1-ylbenzamide (PubChem CID 47785451) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-4-imidazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-4-imidazol-1-ylbenzamide
PubChem CID47785451
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-4-imidazol-1-ylbenzamide
SMILESCc1cc(NC(=O)c2ccc(-n3ccnc3)cc2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H19N5O3S/c1-13-10-17(23(21-13)16-6-9-27(25,26)11-16)20-18(24)14-2-4-15(5-3-14)22-8-7-19-12-22/h2-5,7-8,10,12,16H,6,9,11H2,1H3,(H,20,24)
InChIKeyMCNQPPSYHWOQCR-UHFFFAOYSA-N
XLogP1.99
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide
CID 39974922
4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55556997
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide
CID 51194437
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide
CID 47781441
4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55572849
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide
CID 30400131
N-(2-cyclopentylpyrazol-3-yl)-4-imidazol-1-ylbenzamide
CID 134707115
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-imidazol-1-ylbenzamide
CID 172890573
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2,6-dimethylquinoline-3-carboxamide
CID 75692533
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-propan-2-yloxypyridine-3-carboxamide
CID 166188654
N-cyclopropyl-4-[(E)-3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxoprop-1-enyl]benzamide
CID 55571180
4-chloro-3-(diethylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55377353

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-4-imidazol-1-ylbenzamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-4-imidazol-1-ylbenzamide (CID 47785451) is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-4-imidazol-1-ylbenzamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-4-imidazol-1-ylbenzamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-4-imidazol-1-ylbenzamide is Cc1cc(NC(=O)c2ccc(-n3ccnc3)cc2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-4-imidazol-1-ylbenzamide?
The InChIKey is MCNQPPSYHWOQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-13-10-17(23(21-13)16-6-9-27(25,26)11-16)20-18(24)14-2-4-15(5-3-14)22-8-7-19-12-22/h2-5,7-8,10,12,16H,6,9,11H2,1H3,(H,20,24).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-4-imidazol-1-ylbenzamide?
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-4-imidazol-1-ylbenzamide has a molecular weight of 385.45 g/mol, XLogP of 1.99, 4 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]-4-imidazol-1-ylbenzamide is sourced from PubChem (CID 47785451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).