4-[1-(3-methylphenyl)pyrazol-4-yl]-1-propylsulfonylpiperidine

C18H25N3O2S — CID 71842266

IUPAC4-[1-(3-methylphenyl)pyrazol-4-yl]-1-propylsulfonylpiperidine
SMILESCCCS(=O)(=O)N1CCC(c2cnn(-c3cccc(C)c3)c2)CC1
InChIInChI=1S/C18H25N3O2S/c1-3-11-24(22,23)20-9-7-16(8-10-20)17-13-19-21(14-17)18-6-4-5-15(2)12-18/h4-6,12-14,16H,3,7-11H2,1-2H3
InChIKeyKTNUCZPAVBINKW-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.10
Rot. Bonds5

About 4-[1-(3-methylphenyl)pyrazol-4-yl]-1-propylsulfonylpiperidine

4-[1-(3-methylphenyl)pyrazol-4-yl]-1-propylsulfonylpiperidine (PubChem CID 71842266) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 4-[1-(3-methylphenyl)pyrazol-4-yl]-1-propylsulfonylpiperidine.

Molecular Properties

Compound Name4-[1-(3-methylphenyl)pyrazol-4-yl]-1-propylsulfonylpiperidine
PubChem CID71842266
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name4-[1-(3-methylphenyl)pyrazol-4-yl]-1-propylsulfonylpiperidine
SMILESCCCS(=O)(=O)N1CCC(c2cnn(-c3cccc(C)c3)c2)CC1
InChIInChI=1S/C18H25N3O2S/c1-3-11-24(22,23)20-9-7-16(8-10-20)17-13-19-21(14-17)18-6-4-5-15(2)12-18/h4-6,12-14,16H,3,7-11H2,1-2H3
InChIKeyKTNUCZPAVBINKW-UHFFFAOYSA-N
XLogP3.10
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methylphenyl)pyrazol-4-yl]-1-propylsulfonylpiperidine?
The IUPAC name of 4-[1-(3-methylphenyl)pyrazol-4-yl]-1-propylsulfonylpiperidine (CID 71842266) is 4-[1-(3-methylphenyl)pyrazol-4-yl]-1-propylsulfonylpiperidine.
What is the SMILES notation for 4-[1-(3-methylphenyl)pyrazol-4-yl]-1-propylsulfonylpiperidine?
The canonical SMILES for 4-[1-(3-methylphenyl)pyrazol-4-yl]-1-propylsulfonylpiperidine is CCCS(=O)(=O)N1CCC(c2cnn(-c3cccc(C)c3)c2)CC1.
What is the InChIKey of 4-[1-(3-methylphenyl)pyrazol-4-yl]-1-propylsulfonylpiperidine?
The InChIKey is KTNUCZPAVBINKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-3-11-24(22,23)20-9-7-16(8-10-20)17-13-19-21(14-17)18-6-4-5-15(2)12-18/h4-6,12-14,16H,3,7-11H2,1-2H3.
What are the key properties of 4-[1-(3-methylphenyl)pyrazol-4-yl]-1-propylsulfonylpiperidine?
4-[1-(3-methylphenyl)pyrazol-4-yl]-1-propylsulfonylpiperidine has a molecular weight of 347.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methylphenyl)pyrazol-4-yl]-1-propylsulfonylpiperidine is sourced from PubChem (CID 71842266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).