N-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrazol-1-ylbenzamide

C17H21N3O3S — CID 78798903

IUPACN-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrazol-1-ylbenzamide
SMILESCCCN(C(=O)c1ccc(-n2cccn2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N3O3S/c1-2-10-19(16-8-12-24(22,23)13-16)17(21)14-4-6-15(7-5-14)20-11-3-9-18-20/h3-7,9,11,16H,2,8,10,12-13H2,1H3
InChIKeyAVKWEEZYLSJZKM-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.91
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrazol-1-ylbenzamide

N-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrazol-1-ylbenzamide (PubChem CID 78798903) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrazol-1-ylbenzamide
PubChem CID78798903
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrazol-1-ylbenzamide
SMILESCCCN(C(=O)c1ccc(-n2cccn2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N3O3S/c1-2-10-19(16-8-12-24(22,23)13-16)17(21)14-4-6-15(7-5-14)20-11-3-9-18-20/h3-7,9,11,16H,2,8,10,12-13H2,1H3
InChIKeyAVKWEEZYLSJZKM-UHFFFAOYSA-N
XLogP1.91
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-piperidin-4-yl-N-propyl-4-pyrazol-1-ylbenzamide;hydrochloride
CID 119824042
N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-4-(4-methylpyrazol-1-yl)benzamide
CID 112832526
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-pyrazol-1-ylphenyl)acetamide
CID 78884064
1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 95152415
4-(acetamidomethyl)-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 43030759
6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid
CID 119179508
N-(1,1-dioxothiolan-3-yl)-N-propyl-4-(trifluoromethylsulfonyl)benzamide
CID 55573266
N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-phenylpyrazole-4-carboxamide
CID 134012568
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide
CID 52892977
1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-6-oxo-N-propylpyridine-3-carboxamide
CID 112806745
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 78771506

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrazol-1-ylbenzamide (CID 78798903) is N-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrazol-1-ylbenzamide is CCCN(C(=O)c1ccc(-n2cccn2)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrazol-1-ylbenzamide?
The InChIKey is AVKWEEZYLSJZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-2-10-19(16-8-12-24(22,23)13-16)17(21)14-4-6-15(7-5-14)20-11-3-9-18-20/h3-7,9,11,16H,2,8,10,12-13H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrazol-1-ylbenzamide?
N-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrazol-1-ylbenzamide has a molecular weight of 347.44 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 78798903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).