3-[4-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide

C19H25ClN4O2S — CID 45226243

IUPAC3-[4-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide
SMILESCn1cc(CN2CCN(C3CCS(=O)(=O)C3)CC2)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C19H25ClN4O2S/c1-22-12-16(19(21-22)15-3-2-4-17(20)11-15)13-23-6-8-24(9-7-23)18-5-10-27(25,26)14-18/h2-4,11-12,18H,5-10,13-14H2,1H3
InChIKeyVAMVCVMZUMEBQJ-UHFFFAOYSA-N
MW408.96 g/mol
LogP2.05
Rot. Bonds4

About 3-[4-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide

3-[4-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 45226243) has the molecular formula C19H25ClN4O2S and a molecular weight of 408.96 g/mol. Its IUPAC name is 3-[4-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID45226243
Molecular FormulaC19H25ClN4O2S
Molecular Weight408.96 g/mol
Exact Mass408.14
IUPAC Name3-[4-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide
SMILESCn1cc(CN2CCN(C3CCS(=O)(=O)C3)CC2)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C19H25ClN4O2S/c1-22-12-16(19(21-22)15-3-2-4-17(20)11-15)13-23-6-8-24(9-7-23)18-5-10-27(25,26)14-18/h2-4,11-12,18H,5-10,13-14H2,1H3
InChIKeyVAMVCVMZUMEBQJ-UHFFFAOYSA-N
XLogP2.05
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.96
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide (CID 45226243) is 3-[4-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide is Cn1cc(CN2CCN(C3CCS(=O)(=O)C3)CC2)c(-c2cccc(Cl)c2)n1.
What is the InChIKey of 3-[4-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is VAMVCVMZUMEBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O2S/c1-22-12-16(19(21-22)15-3-2-4-17(20)11-15)13-23-6-8-24(9-7-23)18-5-10-27(25,26)14-18/h2-4,11-12,18H,5-10,13-14H2,1H3.
What are the key properties of 3-[4-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide?
3-[4-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 408.96 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 45226243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).