2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone

C15H16F4N4O3S2 — CID 19531514

IUPAC2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C15H16F4N4O3S2/c16-14(17)10-8-11(15(18)19)23(20-10)9-12(24)21-3-5-22(6-4-21)28(25,26)13-2-1-7-27-13/h1-2,7-8,14-15H,3-6,9H2
InChIKeyZOIGSYAAWVKVFL-UHFFFAOYSA-N
MW440.44 g/mol
LogP2.35
Rot. Bonds6

About 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 19531514) has the molecular formula C15H16F4N4O3S2 and a molecular weight of 440.44 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID19531514
Molecular FormulaC15H16F4N4O3S2
Molecular Weight440.44 g/mol
Exact Mass440.06
IUPAC Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C15H16F4N4O3S2/c16-14(17)10-8-11(15(18)19)23(20-10)9-12(24)21-3-5-22(6-4-21)28(25,26)13-2-1-7-27-13/h1-2,7-8,14-15H,3-6,9H2
InChIKeyZOIGSYAAWVKVFL-UHFFFAOYSA-N
XLogP2.35
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 19527538
2-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid
CID 19485695
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 19531302
1-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid
CID 19502329
1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]ethanone
CID 19527754
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19531497
(3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid
CID 40636083
2-(4-bromophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 26868722
2-(4-fluorophenoxy)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 7750224
2-(3-fluorophenoxy)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 8924494
(E)-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3-phenylprop-2-enamide
CID 9496389
N-[(1R)-3-oxo-1-phenyl-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propyl]acetamide
CID 8924431

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone (CID 19531514) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone is O=C(Cn1nc(C(F)F)cc1C(F)F)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is ZOIGSYAAWVKVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4N4O3S2/c16-14(17)10-8-11(15(18)19)23(20-10)9-12(24)21-3-5-22(6-4-21)28(25,26)13-2-1-7-27-13/h1-2,7-8,14-15H,3-6,9H2.
What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 440.44 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 19531514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).