1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone

C16H21F3N6O3S — CID 19527395

IUPAC1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)n(CC(=O)N2CCN(S(=O)(=O)c3cnn(C)c3C)CC2)n1
InChIInChI=1S/C16H21F3N6O3S/c1-11-8-14(16(17,18)19)25(21-11)10-15(26)23-4-6-24(7-5-23)29(27,28)13-9-20-22(3)12(13)2/h8-9H,4-7,10H2,1-3H3
InChIKeyOIOGWFAQBLEAQZ-UHFFFAOYSA-N
MW434.44 g/mol
LogP0.79
Rot. Bonds4

About 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 19527395) has the molecular formula C16H21F3N6O3S and a molecular weight of 434.44 g/mol. Its IUPAC name is 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID19527395
Molecular FormulaC16H21F3N6O3S
Molecular Weight434.44 g/mol
Exact Mass434.13
IUPAC Name1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)n(CC(=O)N2CCN(S(=O)(=O)c3cnn(C)c3C)CC2)n1
InChIInChI=1S/C16H21F3N6O3S/c1-11-8-14(16(17,18)19)25(21-11)10-15(26)23-4-6-24(7-5-23)29(27,28)13-9-20-22(3)12(13)2/h8-9H,4-7,10H2,1-3H3
InChIKeyOIOGWFAQBLEAQZ-UHFFFAOYSA-N
XLogP0.79
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 50.79
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 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 19527395) is 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1cc(C(F)(F)F)n(CC(=O)N2CCN(S(=O)(=O)c3cnn(C)c3C)CC2)n1.
What is the InChIKey of 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is OIOGWFAQBLEAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O3S/c1-11-8-14(16(17,18)19)25(21-11)10-15(26)23-4-6-24(7-5-23)29(27,28)13-9-20-22(3)12(13)2/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 434.44 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 19527395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).