1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone

C13H12N2OS2 — CID 2953164

IUPAC1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
SMILESCC(=O)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C13H12N2OS2/c1-9(16)15-11(13-5-3-7-18-13)8-10(14-15)12-4-2-6-17-12/h2-7,11H,8H2,1H3
InChIKeyATMLDQMLXLKDFK-UHFFFAOYSA-N
MW276.39 g/mol
LogP3.51
Rot. Bonds2

About 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone

1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone (PubChem CID 2953164) has the molecular formula C13H12N2OS2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
PubChem CID2953164
Molecular FormulaC13H12N2OS2
Molecular Weight276.39 g/mol
Exact Mass276.04
IUPAC Name1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
SMILESCC(=O)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C13H12N2OS2/c1-9(16)15-11(13-5-3-7-18-13)8-10(14-15)12-4-2-6-17-12/h2-7,11H,8H2,1H3
InChIKeyATMLDQMLXLKDFK-UHFFFAOYSA-N
XLogP3.51
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-bis(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)-2-chloroethan-1-one
CID 3431427
1-(3,5-Dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-hydroxyethylamino)ethanone
CID 3159947
1-(3,5-di(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)-2-morpholinoethanone
CID 2963429
1-{2-[3,5-di(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}piperidine
CID 2991499
2-((4,5-dihydrothiazol-2-yl)thio)-1-(3-(thiophen-2-yl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 24892237
1-(5-Phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 3828937
1-(3-(2,5-Difluorophenyl)-5-(thiophen-2-yl)-4,5-dihydropyrazol-1-yl)ethanone
CID 44401802
[2-Oxo-2-[3-(p-tolyl)-5-(2-thienyl)-3,4-dihydropyrazol-2-yl]ethyl] pyrrolidine-1-carbodithioate
CID 5270944
[2-Oxo-2-[3-phenyl-5-(2-thienyl)-3,4-dihydropyrazol-2-yl]ethyl] pyrrolidine-1-carbodithioate
CID 5277589
3-(5-methylthiophen-2-yl)-5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-3,4-dihydropyrazole-2-carboxamide
CID 155805705
1-(3,5-Dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-pyrrolidin-1-ylethanone
CID 2990480
1-(3,5-di(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)propan-1-one
CID 2989676

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone?
The IUPAC name of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone (CID 2953164) is 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone.
What is the SMILES notation for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone?
The canonical SMILES for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone is CC(=O)N1N=C(c2cccs2)CC1c1cccs1.
What is the InChIKey of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone?
The InChIKey is ATMLDQMLXLKDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS2/c1-9(16)15-11(13-5-3-7-18-13)8-10(14-15)12-4-2-6-17-12/h2-7,11H,8H2,1H3.
What are the key properties of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone?
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone has a molecular weight of 276.39 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone is sourced from PubChem (CID 2953164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).