2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone

C15H18F2N4O3S2 — CID 19527538

IUPAC2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESCc1cc(C(F)F)nn1CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C15H18F2N4O3S2/c1-11-9-12(15(16)17)18-21(11)10-13(22)19-4-6-20(7-5-19)26(23,24)14-3-2-8-25-14/h2-3,8-9,15H,4-7,10H2,1H3
InChIKeyNKLAITLWNABCBI-UHFFFAOYSA-N
MW404.46 g/mol
LogP1.72
Rot. Bonds5

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

2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 19527538) has the molecular formula C15H18F2N4O3S2 and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID19527538
Molecular FormulaC15H18F2N4O3S2
Molecular Weight404.46 g/mol
Exact Mass404.08
IUPAC Name2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESCc1cc(C(F)F)nn1CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C15H18F2N4O3S2/c1-11-9-12(15(16)17)18-21(11)10-13(22)19-4-6-20(7-5-19)26(23,24)14-3-2-8-25-14/h2-3,8-9,15H,4-7,10H2,1H3
InChIKeyNKLAITLWNABCBI-UHFFFAOYSA-N
XLogP1.72
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 19531514
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 19531302
2-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid
CID 19485695
(3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid
CID 40636083
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
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 19560378
2-(4-bromophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 26868722
2-(3-methylpyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 19536478
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 24680350
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 27020026
2-(4-fluorophenoxy)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 7750224

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone (CID 19527538) is 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone is Cc1cc(C(F)F)nn1CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is NKLAITLWNABCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4O3S2/c1-11-9-12(15(16)17)18-21(11)10-13(22)19-4-6-20(7-5-19)26(23,24)14-3-2-8-25-14/h2-3,8-9,15H,4-7,10H2,1H3.
What are the key properties of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 404.46 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 19527538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).