N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

C18H21N3O3S — CID 40939310

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
SMILESCN(C(=O)c1nn(-c2ccccc2)c2c1CCC2)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H21N3O3S/c1-20(14-10-11-25(23,24)12-14)18(22)17-15-8-5-9-16(15)21(19-17)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3/t14-/m0/s1
InChIKeyJSAXVBQIELOSAO-AWEZNQCLSA-N
MW359.45 g/mol
LogP1.62
Rot. Bonds3

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (PubChem CID 40939310) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
PubChem CID40939310
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
SMILESCN(C(=O)c1nn(-c2ccccc2)c2c1CCC2)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H21N3O3S/c1-20(14-10-11-25(23,24)12-14)18(22)17-15-8-5-9-16(15)21(19-17)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3/t14-/m0/s1
InChIKeyJSAXVBQIELOSAO-AWEZNQCLSA-N
XLogP1.62
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methyl-1-phenylpyrazole-3-carboxamide
CID 42896627
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-1-phenylpyrazole-4-carboxamide
CID 38832303
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
2-benzoyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7173985
N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,5-trimethyl-1-phenylpyrrole-3-carboxamide
CID 37249177
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 51182796
N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 55790820
N-methyl-1-(2-methylphenyl)-N-pyrrolidin-3-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119554064
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 120657503
1-(2-fluorophenyl)-N-methyl-N-pyrrolidin-3-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119550102
phenyl-[4-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone
CID 46680389
(3S,4S)-4-methyl-1-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952050

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (CID 40939310) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is CN(C(=O)c1nn(-c2ccccc2)c2c1CCC2)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is JSAXVBQIELOSAO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-20(14-10-11-25(23,24)12-14)18(22)17-15-8-5-9-16(15)21(19-17)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3/t14-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 40939310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).