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

C15H17N3O2S2 — CID 3159947

IUPAC1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-hydroxyethylamino)ethanone
SMILESO=C(CNCCO)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C15H17N3O2S2/c19-6-5-16-10-15(20)18-12(14-4-2-8-22-14)9-11(17-18)13-3-1-7-21-13/h1-4,7-8,12,16,19H,5-6,9-10H2
InChIKeyVSOMKTUXSPCZCD-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.07
Rot. Bonds6

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

1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-hydroxyethylamino)ethanone (PubChem CID 3159947) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-hydroxyethylamino)ethanone.

Molecular Properties

Compound Name1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-hydroxyethylamino)ethanone
PubChem CID3159947
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-hydroxyethylamino)ethanone
SMILESO=C(CNCCO)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C15H17N3O2S2/c19-6-5-16-10-15(20)18-12(14-4-2-8-22-14)9-11(17-18)13-3-1-7-21-13/h1-4,7-8,12,16,19H,5-6,9-10H2
InChIKeyVSOMKTUXSPCZCD-UHFFFAOYSA-N
XLogP2.07
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-hydroxyethylamino)ethanone?
The IUPAC name of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-hydroxyethylamino)ethanone (CID 3159947) is 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-hydroxyethylamino)ethanone.
What is the SMILES notation for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-hydroxyethylamino)ethanone?
The canonical SMILES for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-hydroxyethylamino)ethanone is O=C(CNCCO)N1N=C(c2cccs2)CC1c1cccs1.
What is the InChIKey of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-hydroxyethylamino)ethanone?
The InChIKey is VSOMKTUXSPCZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c19-6-5-16-10-15(20)18-12(14-4-2-8-22-14)9-11(17-18)13-3-1-7-21-13/h1-4,7-8,12,16,19H,5-6,9-10H2.
What are the key properties of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-hydroxyethylamino)ethanone?
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-hydroxyethylamino)ethanone has a molecular weight of 335.45 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-hydroxyethylamino)ethanone is sourced from PubChem (CID 3159947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).