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

C18H21N3OS2 — CID 2991499

IUPAC1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-piperidin-1-ylethanone
SMILESO=C(CN1CCCCC1)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C18H21N3OS2/c22-18(13-20-8-2-1-3-9-20)21-15(17-7-5-11-24-17)12-14(19-21)16-6-4-10-23-16/h4-7,10-11,15H,1-3,8-9,12-13H2
InChIKeyWBABMEMZBVHFSC-UHFFFAOYSA-N
MW359.52 g/mol
LogP3.97
Rot. Bonds4

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

1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-piperidin-1-ylethanone (PubChem CID 2991499) has the molecular formula C18H21N3OS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-piperidin-1-ylethanone
PubChem CID2991499
Molecular FormulaC18H21N3OS2
Molecular Weight359.52 g/mol
Exact Mass359.11
IUPAC Name1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-piperidin-1-ylethanone
SMILESO=C(CN1CCCCC1)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C18H21N3OS2/c22-18(13-20-8-2-1-3-9-20)21-15(17-7-5-11-24-17)12-14(19-21)16-6-4-10-23-16/h4-7,10-11,15H,1-3,8-9,12-13H2
InChIKeyWBABMEMZBVHFSC-UHFFFAOYSA-N
XLogP3.97
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 53.97
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-piperidin-1-ylethanone?
The IUPAC name of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-piperidin-1-ylethanone (CID 2991499) is 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-piperidin-1-ylethanone?
The canonical SMILES for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-piperidin-1-ylethanone is O=C(CN1CCCCC1)N1N=C(c2cccs2)CC1c1cccs1.
What is the InChIKey of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-piperidin-1-ylethanone?
The InChIKey is WBABMEMZBVHFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS2/c22-18(13-20-8-2-1-3-9-20)21-15(17-7-5-11-24-17)12-14(19-21)16-6-4-10-23-16/h4-7,10-11,15H,1-3,8-9,12-13H2.
What are the key properties of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-piperidin-1-ylethanone?
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-piperidin-1-ylethanone has a molecular weight of 359.52 g/mol, XLogP of 3.97, 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-piperidin-1-ylethanone is sourced from PubChem (CID 2991499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).