3-[[4-(1-chloroethyl)-3,5-dimethylpyrazol-1-yl]methyl]-1-methylsulfonylpiperidine

C14H24ClN3O2S — CID 79619921

IUPAC3-[[4-(1-chloroethyl)-3,5-dimethylpyrazol-1-yl]methyl]-1-methylsulfonylpiperidine
SMILESCc1nn(CC2CCCN(S(C)(=O)=O)C2)c(C)c1C(C)Cl
InChIInChI=1S/C14H24ClN3O2S/c1-10(15)14-11(2)16-18(12(14)3)9-13-6-5-7-17(8-13)21(4,19)20/h10,13H,5-9H2,1-4H3
InChIKeyJQAJHPUOFZOTNL-UHFFFAOYSA-N
MW333.89 g/mol
LogP2.47
Rot. Bonds4

About 3-[[4-(1-chloroethyl)-3,5-dimethylpyrazol-1-yl]methyl]-1-methylsulfonylpiperidine

3-[[4-(1-chloroethyl)-3,5-dimethylpyrazol-1-yl]methyl]-1-methylsulfonylpiperidine (PubChem CID 79619921) has the molecular formula C14H24ClN3O2S and a molecular weight of 333.89 g/mol. Its IUPAC name is 3-[[4-(1-chloroethyl)-3,5-dimethylpyrazol-1-yl]methyl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name3-[[4-(1-chloroethyl)-3,5-dimethylpyrazol-1-yl]methyl]-1-methylsulfonylpiperidine
PubChem CID79619921
Molecular FormulaC14H24ClN3O2S
Molecular Weight333.89 g/mol
Exact Mass333.13
IUPAC Name3-[[4-(1-chloroethyl)-3,5-dimethylpyrazol-1-yl]methyl]-1-methylsulfonylpiperidine
SMILESCc1nn(CC2CCCN(S(C)(=O)=O)C2)c(C)c1C(C)Cl
InChIInChI=1S/C14H24ClN3O2S/c1-10(15)14-11(2)16-18(12(14)3)9-13-6-5-7-17(8-13)21(4,19)20/h10,13H,5-9H2,1-4H3
InChIKeyJQAJHPUOFZOTNL-UHFFFAOYSA-N
XLogP2.47
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.89
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[4-(1-chloroethyl)-3,5-dimethylpyrazol-1-yl]methyl]-1-methylsulfonylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-(1-chloroethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine
CID 106838056
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine
CID 79605027
1-[1-(cyclobutylmethyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 65463065
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119908997
[2-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-3-yl]methanamine
CID 79623257
5-cyclopropyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]triazol-4-amine
CID 79622158
3-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine
CID 106838284
1-(2-chloroethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine
CID 79622215
N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79611008
N-methyl-1-[2-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 79622565
5-amino-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-2-one
CID 79623267
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]azetidin-3-yl]methanol
CID 79622641

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-chloroethyl)-3,5-dimethylpyrazol-1-yl]methyl]-1-methylsulfonylpiperidine?
The IUPAC name of 3-[[4-(1-chloroethyl)-3,5-dimethylpyrazol-1-yl]methyl]-1-methylsulfonylpiperidine (CID 79619921) is 3-[[4-(1-chloroethyl)-3,5-dimethylpyrazol-1-yl]methyl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 3-[[4-(1-chloroethyl)-3,5-dimethylpyrazol-1-yl]methyl]-1-methylsulfonylpiperidine?
The canonical SMILES for 3-[[4-(1-chloroethyl)-3,5-dimethylpyrazol-1-yl]methyl]-1-methylsulfonylpiperidine is Cc1nn(CC2CCCN(S(C)(=O)=O)C2)c(C)c1C(C)Cl.
What is the InChIKey of 3-[[4-(1-chloroethyl)-3,5-dimethylpyrazol-1-yl]methyl]-1-methylsulfonylpiperidine?
The InChIKey is JQAJHPUOFZOTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3O2S/c1-10(15)14-11(2)16-18(12(14)3)9-13-6-5-7-17(8-13)21(4,19)20/h10,13H,5-9H2,1-4H3.
What are the key properties of 3-[[4-(1-chloroethyl)-3,5-dimethylpyrazol-1-yl]methyl]-1-methylsulfonylpiperidine?
3-[[4-(1-chloroethyl)-3,5-dimethylpyrazol-1-yl]methyl]-1-methylsulfonylpiperidine has a molecular weight of 333.89 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-chloroethyl)-3,5-dimethylpyrazol-1-yl]methyl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 79619921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).