1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one

C22H30F2N4O3S — CID 37322712

IUPAC1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C22H30F2N4O3S/c1-15(2)14-28-17(4)18(16(3)25-28)8-9-21(29)26-10-12-27(13-11-26)32(30,31)22-19(23)6-5-7-20(22)24/h5-7,15H,8-14H2,1-4H3
InChIKeyPUGBONVOBGFBGG-UHFFFAOYSA-N
MW468.57 g/mol
LogP2.90
Rot. Bonds7

About 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one

1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one (PubChem CID 37322712) has the molecular formula C22H30F2N4O3S and a molecular weight of 468.57 g/mol. Its IUPAC name is 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
PubChem CID37322712
Molecular FormulaC22H30F2N4O3S
Molecular Weight468.57 g/mol
Exact Mass468.20
IUPAC Name1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C22H30F2N4O3S/c1-15(2)14-28-17(4)18(16(3)25-28)8-9-21(29)26-10-12-27(13-11-26)32(30,31)22-19(23)6-5-7-20(22)24/h5-7,15H,8-14H2,1-4H3
InChIKeyPUGBONVOBGFBGG-UHFFFAOYSA-N
XLogP2.90
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 46628263
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-piperazin-1-ylpropan-1-one
CID 119402581
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 134010213
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429043
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 55427240
N-[1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]piperidin-4-yl]benzenesulfonamide
CID 33163292
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 27563014
1-(4-cyclopentylpiperazin-1-yl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 134020714
4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]piperazin-2-one
CID 31097234
1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 86936560
1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 112800664
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one
CID 55438354

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one?
The IUPAC name of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one (CID 37322712) is 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one is Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one?
The InChIKey is PUGBONVOBGFBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N4O3S/c1-15(2)14-28-17(4)18(16(3)25-28)8-9-21(29)26-10-12-27(13-11-26)32(30,31)22-19(23)6-5-7-20(22)24/h5-7,15H,8-14H2,1-4H3.
What are the key properties of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one?
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one has a molecular weight of 468.57 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 37322712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).