4-[(3,4-dimethylpyrazol-1-yl)methyl]-1-ethylsulfonylpiperidine

C13H23N3O2S — CID 130312588

IUPAC4-[(3,4-dimethylpyrazol-1-yl)methyl]-1-ethylsulfonylpiperidine
SMILESCCS(=O)(=O)N1CCC(Cn2cc(C)c(C)n2)CC1
InChIInChI=1S/C13H23N3O2S/c1-4-19(17,18)16-7-5-13(6-8-16)10-15-9-11(2)12(3)14-15/h9,13H,4-8,10H2,1-3H3
InChIKeyKBDNEVPQJCHZBH-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.56
Rot. Bonds4

About 4-[(3,4-dimethylpyrazol-1-yl)methyl]-1-ethylsulfonylpiperidine

4-[(3,4-dimethylpyrazol-1-yl)methyl]-1-ethylsulfonylpiperidine (PubChem CID 130312588) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 4-[(3,4-dimethylpyrazol-1-yl)methyl]-1-ethylsulfonylpiperidine.

Molecular Properties

Compound Name4-[(3,4-dimethylpyrazol-1-yl)methyl]-1-ethylsulfonylpiperidine
PubChem CID130312588
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name4-[(3,4-dimethylpyrazol-1-yl)methyl]-1-ethylsulfonylpiperidine
SMILESCCS(=O)(=O)N1CCC(Cn2cc(C)c(C)n2)CC1
InChIInChI=1S/C13H23N3O2S/c1-4-19(17,18)16-7-5-13(6-8-16)10-15-9-11(2)12(3)14-15/h9,13H,4-8,10H2,1-3H3
InChIKeyKBDNEVPQJCHZBH-UHFFFAOYSA-N
XLogP1.56
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylpyrazol-1-yl)methyl]-1-ethylsulfonylpiperidine?
The IUPAC name of 4-[(3,4-dimethylpyrazol-1-yl)methyl]-1-ethylsulfonylpiperidine (CID 130312588) is 4-[(3,4-dimethylpyrazol-1-yl)methyl]-1-ethylsulfonylpiperidine.
What is the SMILES notation for 4-[(3,4-dimethylpyrazol-1-yl)methyl]-1-ethylsulfonylpiperidine?
The canonical SMILES for 4-[(3,4-dimethylpyrazol-1-yl)methyl]-1-ethylsulfonylpiperidine is CCS(=O)(=O)N1CCC(Cn2cc(C)c(C)n2)CC1.
What is the InChIKey of 4-[(3,4-dimethylpyrazol-1-yl)methyl]-1-ethylsulfonylpiperidine?
The InChIKey is KBDNEVPQJCHZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-4-19(17,18)16-7-5-13(6-8-16)10-15-9-11(2)12(3)14-15/h9,13H,4-8,10H2,1-3H3.
What are the key properties of 4-[(3,4-dimethylpyrazol-1-yl)methyl]-1-ethylsulfonylpiperidine?
4-[(3,4-dimethylpyrazol-1-yl)methyl]-1-ethylsulfonylpiperidine has a molecular weight of 285.41 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylpyrazol-1-yl)methyl]-1-ethylsulfonylpiperidine is sourced from PubChem (CID 130312588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).