[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C20H23N3O3S — CID 21008616

IUPAC[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1)N1CCc2ccccc2C1
InChIInChI=1S/C20H23N3O3S/c24-20(22-9-7-14-3-1-2-4-16(14)12-22)18-11-19(15-5-6-15)23(21-18)17-8-10-27(25,26)13-17/h1-4,11,15,17H,5-10,12-13H2
InChIKeyUGQMNODDCMUPHT-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.32
Rot. Bonds3

About [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 21008616) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID21008616
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1)N1CCc2ccccc2C1
InChIInChI=1S/C20H23N3O3S/c24-20(22-9-7-14-3-1-2-4-16(14)12-22)18-11-19(15-5-6-15)23(21-18)17-8-10-27(25,26)13-17/h1-4,11,15,17H,5-10,12-13H2
InChIKeyUGQMNODDCMUPHT-UHFFFAOYSA-N
XLogP2.32
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 21008615
1-[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]piperidine-4-carbonitrile
CID 110312571
5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylate
CID 9125102
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-methyl-N-phenylpyrazole-3-carboxamide
CID 21008507
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]methanone
CID 42111374
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]methanone
CID 51662478
N-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008591
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxamide
CID 110312137
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-pyridin-3-ylpyrazole-3-carboxamide
CID 21008535
5-cyclopropyl-N-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008630
1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 110390732
5-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxyphenyl)pyrazole-3-carboxamide
CID 42475951

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 21008616) is [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1)N1CCc2ccccc2C1.
What is the InChIKey of [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is UGQMNODDCMUPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c24-20(22-9-7-14-3-1-2-4-16(14)12-22)18-11-19(15-5-6-15)23(21-18)17-8-10-27(25,26)13-17/h1-4,11,15,17H,5-10,12-13H2.
What are the key properties of [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 385.49 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 21008616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).