1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(4-methylphenyl)methylidene]piperidine

C18H22FN3O2S — CID 144761169

IUPAC1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(4-methylphenyl)methylidene]piperidine
SMILESCc1ccc(C(F)=C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)cc1
InChIInChI=1S/C18H22FN3O2S/c1-12-4-6-15(7-5-12)17(19)16-8-10-22(11-9-16)25(23,24)18-13(2)20-21-14(18)3/h4-7H,8-11H2,1-3H3,(H,20,21)
InChIKeyOPCVZVXYVAAPLZ-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.50
Rot. Bonds3

About 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(4-methylphenyl)methylidene]piperidine

1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(4-methylphenyl)methylidene]piperidine (PubChem CID 144761169) has the molecular formula C18H22FN3O2S and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(4-methylphenyl)methylidene]piperidine.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(4-methylphenyl)methylidene]piperidine
PubChem CID144761169
Molecular FormulaC18H22FN3O2S
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC Name1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(4-methylphenyl)methylidene]piperidine
SMILESCc1ccc(C(F)=C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)cc1
InChIInChI=1S/C18H22FN3O2S/c1-12-4-6-15(7-5-12)17(19)16-8-10-22(11-9-16)25(23,24)18-13(2)20-21-14(18)3/h4-7H,8-11H2,1-3H3,(H,20,21)
InChIKeyOPCVZVXYVAAPLZ-UHFFFAOYSA-N
XLogP3.50
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,4-difluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 86580868
2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile
CID 86580701
3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrazole
CID 4736860
1-(2,4-dimethylphenyl)-2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 110366706
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylsulfonylpiperazine
CID 60700150
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 110398726
2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-1-phenylethanone
CID 110366309
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 110328653
1-[3-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone
CID 91816888
1-(2,6-dichlorophenyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 113080467
1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110328664
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methyl-1,4-diazepane
CID 16768219

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(4-methylphenyl)methylidene]piperidine?
The IUPAC name of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(4-methylphenyl)methylidene]piperidine (CID 144761169) is 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(4-methylphenyl)methylidene]piperidine.
What is the SMILES notation for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(4-methylphenyl)methylidene]piperidine?
The canonical SMILES for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(4-methylphenyl)methylidene]piperidine is Cc1ccc(C(F)=C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)cc1.
What is the InChIKey of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(4-methylphenyl)methylidene]piperidine?
The InChIKey is OPCVZVXYVAAPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2S/c1-12-4-6-15(7-5-12)17(19)16-8-10-22(11-9-16)25(23,24)18-13(2)20-21-14(18)3/h4-7H,8-11H2,1-3H3,(H,20,21).
What are the key properties of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(4-methylphenyl)methylidene]piperidine?
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(4-methylphenyl)methylidene]piperidine has a molecular weight of 363.46 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(4-methylphenyl)methylidene]piperidine is sourced from PubChem (CID 144761169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).