2-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C22H21N3O2S — CID 46800652

IUPAC2-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CN1CCCc2ccccc21)N1N=C(c2cccs2)CC1c1ccco1
InChIInChI=1S/C22H21N3O2S/c26-22(15-24-11-3-7-16-6-1-2-8-18(16)24)25-19(20-9-4-12-27-20)14-17(23-25)21-10-5-13-28-21/h1-2,4-6,8-10,12-13,19H,3,7,11,14-15H2
InChIKeyVDBFGDZJGBZYCU-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.47
Rot. Bonds4

About 2-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 46800652) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID46800652
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name2-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CN1CCCc2ccccc21)N1N=C(c2cccs2)CC1c1ccco1
InChIInChI=1S/C22H21N3O2S/c26-22(15-24-11-3-7-16-6-1-2-8-18(16)24)25-19(20-9-4-12-27-20)14-17(23-25)21-10-5-13-28-21/h1-2,4-6,8-10,12-13,19H,3,7,11,14-15H2
InChIKeyVDBFGDZJGBZYCU-UHFFFAOYSA-N
XLogP4.47
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2,3-dihydroindol-1-yl)ethanone
CID 9299094
2-chloro-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 7128484
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
CID 112826191
2-[[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]-N-methylacetamide
CID 78826679
3-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylimidazolidine-2,4-dione
CID 40803862
2-(2-fluorophenyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 16520332
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 46444660
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-hydroxyphenyl)sulfanylethanone
CID 167748812
N-[1-[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-4-yl]benzamide
CID 46677581
2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 30253615
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-methylpropylsulfanyl)ethanone
CID 55315409
1-[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 24598489

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 46800652) is 2-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is O=C(CN1CCCc2ccccc21)N1N=C(c2cccs2)CC1c1ccco1.
What is the InChIKey of 2-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is VDBFGDZJGBZYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c26-22(15-24-11-3-7-16-6-1-2-8-18(16)24)25-19(20-9-4-12-27-20)14-17(23-25)21-10-5-13-28-21/h1-2,4-6,8-10,12-13,19H,3,7,11,14-15H2.
What are the key properties of 2-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 391.50 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 46800652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).