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

C17H19N3OS2 — CID 2990480

IUPAC1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C17H19N3OS2/c21-17(12-19-7-1-2-8-19)20-14(16-6-4-10-23-16)11-13(18-20)15-5-3-9-22-15/h3-6,9-10,14H,1-2,7-8,11-12H2
InChIKeyYGEFODJSZYFODN-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.58
Rot. Bonds4

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

1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-pyrrolidin-1-ylethanone (PubChem CID 2990480) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-pyrrolidin-1-ylethanone
PubChem CID2990480
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC Name1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C17H19N3OS2/c21-17(12-19-7-1-2-8-19)20-14(16-6-4-10-23-16)11-13(18-20)15-5-3-9-22-15/h3-6,9-10,14H,1-2,7-8,11-12H2
InChIKeyYGEFODJSZYFODN-UHFFFAOYSA-N
XLogP3.58
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-pyrrolidin-1-ylethanone?
The IUPAC name of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-pyrrolidin-1-ylethanone (CID 2990480) is 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-pyrrolidin-1-ylethanone is O=C(CN1CCCC1)N1N=C(c2cccs2)CC1c1cccs1.
What is the InChIKey of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-pyrrolidin-1-ylethanone?
The InChIKey is YGEFODJSZYFODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS2/c21-17(12-19-7-1-2-8-19)20-14(16-6-4-10-23-16)11-13(18-20)15-5-3-9-22-15/h3-6,9-10,14H,1-2,7-8,11-12H2.
What are the key properties of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-pyrrolidin-1-ylethanone?
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-pyrrolidin-1-ylethanone has a molecular weight of 345.49 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 2990480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).