[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]methanone

C22H23FN4O3S — CID 91168556

IUPAC[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C22H23FN4O3S/c1-16-15-21(27(24-16)19-7-9-20(10-8-19)31(2,29)30)22(28)26-13-11-25(12-14-26)18-5-3-17(23)4-6-18/h3-10,15H,11-14H2,1-2H3
InChIKeyNNRZVVDRYPACDP-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.69
Rot. Bonds4

About [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]methanone

[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]methanone (PubChem CID 91168556) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]methanone
PubChem CID91168556
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C22H23FN4O3S/c1-16-15-21(27(24-16)19-7-9-20(10-8-19)31(2,29)30)22(28)26-13-11-25(12-14-26)18-5-3-17(23)4-6-18/h3-10,15H,11-14H2,1-2H3
InChIKeyNNRZVVDRYPACDP-UHFFFAOYSA-N
XLogP2.69
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 10252224
[4-(4-chlorophenyl)piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylpyrazol-3-yl]methanone
CID 90972119
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone
CID 10090944
[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 10411191
[4-(4-aminophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822756
1-[4-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazole-5-carbonyl]piperazin-1-yl]ethanone
CID 5003812
[4-(3,4-dimethylphenyl)piperazin-1-yl]-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]methanone
CID 10001274
[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3434426
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylpyrazol-3-yl]methanone
CID 10047852
2,6-difluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde
CID 59822719
4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
CID 141113101
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone
CID 4604357

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]methanone?
The IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]methanone (CID 91168556) is [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]methanone is Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)n(-c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]methanone?
The InChIKey is NNRZVVDRYPACDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-16-15-21(27(24-16)19-7-9-20(10-8-19)31(2,29)30)22(28)26-13-11-25(12-14-26)18-5-3-17(23)4-6-18/h3-10,15H,11-14H2,1-2H3.
What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]methanone?
[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]methanone has a molecular weight of 442.52 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 91168556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).