1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone

C21H20N2O3S — CID 78761682

IUPAC1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone
SMILESCc1ccc(C2=NN(C(=O)CSCc3ccco3)C(c3ccco3)C2)cc1
InChIInChI=1S/C21H20N2O3S/c1-15-6-8-16(9-7-15)18-12-19(20-5-3-11-26-20)23(22-18)21(24)14-27-13-17-4-2-10-25-17/h2-11,19H,12-14H2,1H3
InChIKeyKKTSCAIUIXHYOK-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.79
Rot. Bonds6

About 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone

1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone (PubChem CID 78761682) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone
PubChem CID78761682
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone
SMILESCc1ccc(C2=NN(C(=O)CSCc3ccco3)C(c3ccco3)C2)cc1
InChIInChI=1S/C21H20N2O3S/c1-15-6-8-16(9-7-15)18-12-19(20-5-3-11-26-20)23(22-18)21(24)14-27-13-17-4-2-10-25-17/h2-11,19H,12-14H2,1H3
InChIKeyKKTSCAIUIXHYOK-UHFFFAOYSA-N
XLogP4.79
TPSA58.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
CID 8604632
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 166182196
2-cyclopentylsulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7398239
5-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 3146335
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 17390736
2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione
CID 7960044
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7845250
1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 7365463
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 17427107
1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 7407270
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7464928
1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one
CID 7165209

Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone?
The IUPAC name of 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone (CID 78761682) is 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone.
What is the SMILES notation for 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone?
The canonical SMILES for 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone is Cc1ccc(C2=NN(C(=O)CSCc3ccco3)C(c3ccco3)C2)cc1.
What is the InChIKey of 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone?
The InChIKey is KKTSCAIUIXHYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-15-6-8-16(9-7-15)18-12-19(20-5-3-11-26-20)23(22-18)21(24)14-27-13-17-4-2-10-25-17/h2-11,19H,12-14H2,1H3.
What are the key properties of 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone?
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone has a molecular weight of 380.47 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone is sourced from PubChem (CID 78761682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).