2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone

C16H22F2N6O3S — CID 19527539

IUPAC2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1c(S(=O)(=O)N2CCN(C(=O)Cn3nc(C(F)F)cc3C)CC2)cnn1C
InChIInChI=1S/C16H22F2N6O3S/c1-11-8-13(16(17)18)20-24(11)10-15(25)22-4-6-23(7-5-22)28(26,27)14-9-19-21(3)12(14)2/h8-9,16H,4-7,10H2,1-3H3
InChIKeyKLQIGXXYJIGKST-UHFFFAOYSA-N
MW416.45 g/mol
LogP0.70
Rot. Bonds5

About 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone

2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 19527539) has the molecular formula C16H22F2N6O3S and a molecular weight of 416.45 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
PubChem CID19527539
Molecular FormulaC16H22F2N6O3S
Molecular Weight416.45 g/mol
Exact Mass416.14
IUPAC Name2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1c(S(=O)(=O)N2CCN(C(=O)Cn3nc(C(F)F)cc3C)CC2)cnn1C
InChIInChI=1S/C16H22F2N6O3S/c1-11-8-13(16(17)18)20-24(11)10-15(25)22-4-6-23(7-5-22)28(26,27)14-9-19-21(3)12(14)2/h8-9,16H,4-7,10H2,1-3H3
InChIKeyKLQIGXXYJIGKST-UHFFFAOYSA-N
XLogP0.70
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,5-dimethyl-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1H-pyrazole-4-sulfonamide
CID 19614401
4-{[5-(difluoromethyl)-3-methyl-1H-pyrazol-1-yl]sulfonyl}-1,3-dimethyl-1H-pyrazole
CID 19587891
5-(Difluoromethyl)-1-[(1-ethyl-1H-pyrazol-4-YL)sulfonyl]-3-methyl-1H-pyrazole
CID 19588726
4-{[5-(Difluoromethyl)-3-methyl-1H-pyrazol-1-YL]sulfonyl}-1-ethyl-3-methyl-1H-pyrazole
CID 19588868
1-(difluoromethyl)-N,3,5-trimethyl-N-[(1-methyl-1H-pyrazol-5-yl)methyl]-1H-pyrazole-4-sulfonamide
CID 29089301
1-(difluoromethyl)-N-[(1-ethyl-1H-pyrazol-5-yl)methyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 29089302
2-[5-Methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrazol-1-ylpiperidin-1-yl)ethanone
CID 141162005
1-{4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propan-1-one
CID 4773025
1-{[1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-yl]sulfonyl}-4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 17022436
1-{[1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-yl]sulfonyl}-4-[(1,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 17022444
1-{[1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-yl]sulfonyl}-4-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 17022445
1-{3-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoyl}-4-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 17022913

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (CID 19527539) is 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is Cc1c(S(=O)(=O)N2CCN(C(=O)Cn3nc(C(F)F)cc3C)CC2)cnn1C.
What is the InChIKey of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is KLQIGXXYJIGKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N6O3S/c1-11-8-13(16(17)18)20-24(11)10-15(25)22-4-6-23(7-5-22)28(26,27)14-9-19-21(3)12(14)2/h8-9,16H,4-7,10H2,1-3H3.
What are the key properties of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 416.45 g/mol, XLogP of 0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 19527539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).