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

C20H23N3O3S — CID 21008615

IUPAC[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESO=C(c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1)N1CCCc2ccccc21
InChIInChI=1S/C20H23N3O3S/c24-20(22-10-3-5-14-4-1-2-6-18(14)22)17-12-19(15-7-8-15)23(21-17)16-9-11-27(25,26)13-16/h1-2,4,6,12,15-16H,3,5,7-11,13H2
InChIKeyRPBHESDXSHQVPK-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.71
Rot. Bonds3

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

[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 21008615) 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-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID21008615
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-2H-quinolin-1-yl)methanone
SMILESO=C(c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1)N1CCCc2ccccc21
InChIInChI=1S/C20H23N3O3S/c24-20(22-10-3-5-14-4-1-2-6-18(14)22)17-12-19(15-7-8-15)23(21-17)16-9-11-27(25,26)13-16/h1-2,4,6,12,15-16H,3,5,7-11,13H2
InChIKeyRPBHESDXSHQVPK-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
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-1H-isoquinolin-2-yl)methanone
CID 21008616
5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylate
CID 9125102
2,3-dihydroindol-1-yl-[2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]methanone
CID 121067525
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-methyl-N-phenylpyrazole-3-carboxamide
CID 21008507
1-[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]piperidine-4-carbonitrile
CID 110312571
3,4-dihydro-2H-quinolin-1-yl-[6-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]methanone
CID 109351741
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-pyridin-3-ylpyrazole-3-carboxamide
CID 21008535
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 21008479
N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008537
4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)pyrazolo[4,5-d]pyrimidin-5-one
CID 66557535
3,4-dihydro-2H-quinolin-1-yl-(1,1-dioxothian-3-yl)methanone
CID 110857121

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (CID 21008615) is [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is O=C(c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1)N1CCCc2ccccc21.
What is the InChIKey of [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is RPBHESDXSHQVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c24-20(22-10-3-5-14-4-1-2-6-18(14)22)17-12-19(15-7-8-15)23(21-17)16-9-11-27(25,26)13-16/h1-2,4,6,12,15-16H,3,5,7-11,13H2.
What are the key properties of [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 385.49 g/mol, XLogP of 2.71, 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-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 21008615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).