4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine

C18H24FN3O3S — CID 71781251

IUPAC4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CCC(Cn2nc(C)cc2C)CC1
InChIInChI=1S/C18H24FN3O3S/c1-13-10-14(2)22(20-13)12-15-6-8-21(9-7-15)26(23,24)18-11-16(19)4-5-17(18)25-3/h4-5,10-11,15H,6-9,12H2,1-3H3
InChIKeyXSHPBQDUDMCXSC-UHFFFAOYSA-N
MW381.47 g/mol
LogP2.75
Rot. Bonds5

About 4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine

4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine (PubChem CID 71781251) has the molecular formula C18H24FN3O3S and a molecular weight of 381.47 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine
PubChem CID71781251
Molecular FormulaC18H24FN3O3S
Molecular Weight381.47 g/mol
Exact Mass381.15
IUPAC Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CCC(Cn2nc(C)cc2C)CC1
InChIInChI=1S/C18H24FN3O3S/c1-13-10-14(2)22(20-13)12-15-6-8-21(9-7-15)26(23,24)18-11-16(19)4-5-17(18)25-3/h4-5,10-11,15H,6-9,12H2,1-3H3
InChIKeyXSHPBQDUDMCXSC-UHFFFAOYSA-N
XLogP2.75
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine?
The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine (CID 71781251) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine.
What is the SMILES notation for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine?
The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine is COc1ccc(F)cc1S(=O)(=O)N1CCC(Cn2nc(C)cc2C)CC1.
What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine?
The InChIKey is XSHPBQDUDMCXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O3S/c1-13-10-14(2)22(20-13)12-15-6-8-21(9-7-15)26(23,24)18-11-16(19)4-5-17(18)25-3/h4-5,10-11,15H,6-9,12H2,1-3H3.
What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine?
4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine has a molecular weight of 381.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine is sourced from PubChem (CID 71781251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).