1-[[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]sulfonyl]-4-propan-2-ylpiperidine

C13H22ClN3O2S — CID 103504223

IUPAC1-[[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]sulfonyl]-4-propan-2-ylpiperidine
SMILESCc1[nH]nc(CCl)c1S(=O)(=O)N1CCC(C(C)C)CC1
InChIInChI=1S/C13H22ClN3O2S/c1-9(2)11-4-6-17(7-5-11)20(18,19)13-10(3)15-16-12(13)8-14/h9,11H,4-8H2,1-3H3,(H,15,16)
InChIKeyJGGGCPWDVGKELQ-UHFFFAOYSA-N
MW319.86 g/mol
LogP2.51
Rot. Bonds4

About 1-[[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]sulfonyl]-4-propan-2-ylpiperidine

1-[[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]sulfonyl]-4-propan-2-ylpiperidine (PubChem CID 103504223) has the molecular formula C13H22ClN3O2S and a molecular weight of 319.86 g/mol. Its IUPAC name is 1-[[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]sulfonyl]-4-propan-2-ylpiperidine.

Molecular Properties

Compound Name1-[[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]sulfonyl]-4-propan-2-ylpiperidine
PubChem CID103504223
Molecular FormulaC13H22ClN3O2S
Molecular Weight319.86 g/mol
Exact Mass319.11
IUPAC Name1-[[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]sulfonyl]-4-propan-2-ylpiperidine
SMILESCc1[nH]nc(CCl)c1S(=O)(=O)N1CCC(C(C)C)CC1
InChIInChI=1S/C13H22ClN3O2S/c1-9(2)11-4-6-17(7-5-11)20(18,19)13-10(3)15-16-12(13)8-14/h9,11H,4-8H2,1-3H3,(H,15,16)
InChIKeyJGGGCPWDVGKELQ-UHFFFAOYSA-N
XLogP2.51
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]sulfonyl]-4-propan-2-ylpiperidine?
The IUPAC name of 1-[[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]sulfonyl]-4-propan-2-ylpiperidine (CID 103504223) is 1-[[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]sulfonyl]-4-propan-2-ylpiperidine.
What is the SMILES notation for 1-[[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]sulfonyl]-4-propan-2-ylpiperidine?
The canonical SMILES for 1-[[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]sulfonyl]-4-propan-2-ylpiperidine is Cc1[nH]nc(CCl)c1S(=O)(=O)N1CCC(C(C)C)CC1.
What is the InChIKey of 1-[[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]sulfonyl]-4-propan-2-ylpiperidine?
The InChIKey is JGGGCPWDVGKELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2S/c1-9(2)11-4-6-17(7-5-11)20(18,19)13-10(3)15-16-12(13)8-14/h9,11H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 1-[[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]sulfonyl]-4-propan-2-ylpiperidine?
1-[[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]sulfonyl]-4-propan-2-ylpiperidine has a molecular weight of 319.86 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]sulfonyl]-4-propan-2-ylpiperidine is sourced from PubChem (CID 103504223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).