1-butylsulfonyl-4-[1-(3-methylphenyl)pyrazol-4-yl]piperidine

C19H27N3O2S — CID 53149324

IUPAC1-butylsulfonyl-4-[1-(3-methylphenyl)pyrazol-4-yl]piperidine
SMILESCCCCS(=O)(=O)N1CCC(c2cnn(-c3cccc(C)c3)c2)CC1
InChIInChI=1S/C19H27N3O2S/c1-3-4-12-25(23,24)21-10-8-17(9-11-21)18-14-20-22(15-18)19-7-5-6-16(2)13-19/h5-7,13-15,17H,3-4,8-12H2,1-2H3
InChIKeyWIGUWPMOVSZSGG-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.49
Rot. Bonds6

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

1-butylsulfonyl-4-[1-(3-methylphenyl)pyrazol-4-yl]piperidine (PubChem CID 53149324) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 1-butylsulfonyl-4-[1-(3-methylphenyl)pyrazol-4-yl]piperidine.

Molecular Properties

Compound Name1-butylsulfonyl-4-[1-(3-methylphenyl)pyrazol-4-yl]piperidine
PubChem CID53149324
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name1-butylsulfonyl-4-[1-(3-methylphenyl)pyrazol-4-yl]piperidine
SMILESCCCCS(=O)(=O)N1CCC(c2cnn(-c3cccc(C)c3)c2)CC1
InChIInChI=1S/C19H27N3O2S/c1-3-4-12-25(23,24)21-10-8-17(9-11-21)18-14-20-22(15-18)19-7-5-6-16(2)13-19/h5-7,13-15,17H,3-4,8-12H2,1-2H3
InChIKeyWIGUWPMOVSZSGG-UHFFFAOYSA-N
XLogP3.49
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-4-[1-(3-methylphenyl)pyrazol-4-yl]piperidine?
The IUPAC name of 1-butylsulfonyl-4-[1-(3-methylphenyl)pyrazol-4-yl]piperidine (CID 53149324) is 1-butylsulfonyl-4-[1-(3-methylphenyl)pyrazol-4-yl]piperidine.
What is the SMILES notation for 1-butylsulfonyl-4-[1-(3-methylphenyl)pyrazol-4-yl]piperidine?
The canonical SMILES for 1-butylsulfonyl-4-[1-(3-methylphenyl)pyrazol-4-yl]piperidine is CCCCS(=O)(=O)N1CCC(c2cnn(-c3cccc(C)c3)c2)CC1.
What is the InChIKey of 1-butylsulfonyl-4-[1-(3-methylphenyl)pyrazol-4-yl]piperidine?
The InChIKey is WIGUWPMOVSZSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-3-4-12-25(23,24)21-10-8-17(9-11-21)18-14-20-22(15-18)19-7-5-6-16(2)13-19/h5-7,13-15,17H,3-4,8-12H2,1-2H3.
What are the key properties of 1-butylsulfonyl-4-[1-(3-methylphenyl)pyrazol-4-yl]piperidine?
1-butylsulfonyl-4-[1-(3-methylphenyl)pyrazol-4-yl]piperidine has a molecular weight of 361.51 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-4-[1-(3-methylphenyl)pyrazol-4-yl]piperidine is sourced from PubChem (CID 53149324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).