1-(3,4-difluorophenyl)sulfonyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine

C22H24F2N4O2S — CID 6736348

IUPAC1-(3,4-difluorophenyl)sulfonyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C22H24F2N4O2S/c1-16-20(17(2)28(25-16)18-6-4-3-5-7-18)15-26-10-12-27(13-11-26)31(29,30)19-8-9-21(23)22(24)14-19/h3-9,14H,10-13,15H2,1-2H3
InChIKeyLZRCAJKFPLBUBA-UHFFFAOYSA-N
MW446.52 g/mol
LogP3.27
Rot. Bonds5

About 1-(3,4-difluorophenyl)sulfonyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine

1-(3,4-difluorophenyl)sulfonyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine (PubChem CID 6736348) has the molecular formula C22H24F2N4O2S and a molecular weight of 446.52 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)sulfonyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)sulfonyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine
PubChem CID6736348
Molecular FormulaC22H24F2N4O2S
Molecular Weight446.52 g/mol
Exact Mass446.16
IUPAC Name1-(3,4-difluorophenyl)sulfonyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C22H24F2N4O2S/c1-16-20(17(2)28(25-16)18-6-4-3-5-7-18)15-26-10-12-27(13-11-26)31(29,30)19-8-9-21(23)22(24)14-19/h3-9,14H,10-13,15H2,1-2H3
InChIKeyLZRCAJKFPLBUBA-UHFFFAOYSA-N
XLogP3.27
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 11562491
Desmethyl Celecoxib
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CID 9841276
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CID 9908677
4-[5-(4-Methylamino-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10135355
4-[5-(2-Fluoro-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10271396
4-(3-Fluoromethyl-5-phenyl-pyrazol-1-yl)-benzenesulfonamide
CID 10520508
4-(4-Fluoro-5-phenyl-3-trifluoromethyl-pyrazol-1-yl)-benzenesulfonamide
CID 10667777
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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine?
The IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine (CID 6736348) is 1-(3,4-difluorophenyl)sulfonyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine.
What is the SMILES notation for 1-(3,4-difluorophenyl)sulfonyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine?
The canonical SMILES for 1-(3,4-difluorophenyl)sulfonyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine is Cc1nn(-c2ccccc2)c(C)c1CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-(3,4-difluorophenyl)sulfonyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine?
The InChIKey is LZRCAJKFPLBUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O2S/c1-16-20(17(2)28(25-16)18-6-4-3-5-7-18)15-26-10-12-27(13-11-26)31(29,30)19-8-9-21(23)22(24)14-19/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)sulfonyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine?
1-(3,4-difluorophenyl)sulfonyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine has a molecular weight of 446.52 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)sulfonyl-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine is sourced from PubChem (CID 6736348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).