2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C21H21N3OS2 — CID 94866420

IUPAC2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1cc(C)cc(NCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)c1
InChIInChI=1S/C21H21N3OS2/c1-14-9-15(2)11-16(10-14)22-13-21(25)24-18(20-6-4-8-27-20)12-17(23-24)19-5-3-7-26-19/h3-11,18,22H,12-13H2,1-2H3/t18-/m0/s1
InChIKeyCNBGHPJXVOSCQD-SFHVURJKSA-N
MW395.55 g/mol
LogP5.22
Rot. Bonds5

About 2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 94866420) has the molecular formula C21H21N3OS2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID94866420
Molecular FormulaC21H21N3OS2
Molecular Weight395.55 g/mol
Exact Mass395.11
IUPAC Name2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1cc(C)cc(NCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)c1
InChIInChI=1S/C21H21N3OS2/c1-14-9-15(2)11-16(10-14)22-13-21(25)24-18(20-6-4-8-27-20)12-17(23-24)19-5-3-7-26-19/h3-11,18,22H,12-13H2,1-2H3/t18-/m0/s1
InChIKeyCNBGHPJXVOSCQD-SFHVURJKSA-N
XLogP5.22
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone with MolForge

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Related Compounds

2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827500
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[2-(pyrrolidine-1-carbonyl)anilino]ethanone
CID 112801085
N-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 41099323
2-(4-acetylanilino)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 25385444
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 55315361
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 41217656
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 7820956
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone
CID 18124433
1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 40881867
2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 8828281
N,N-dimethyl-4-[[2-[(3R)-5-(5-methylfuran-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]benzamide
CID 25341089

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 94866420) is 2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is Cc1cc(C)cc(NCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)c1.
What is the InChIKey of 2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is CNBGHPJXVOSCQD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N3OS2/c1-14-9-15(2)11-16(10-14)22-13-21(25)24-18(20-6-4-8-27-20)12-17(23-24)19-5-3-7-26-19/h3-11,18,22H,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 395.55 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 94866420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).