1-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]piperidine;methanesulfonic acid

C23H28ClN3O4S — CID 3046913

IUPAC1-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]piperidine;methanesulfonic acid
SMILESCS(=O)(=O)O.Clc1ccc(-n2cc(-c3ccccc3)c(OCCN3CCCCC3)n2)cc1
InChIInChI=1S/C22H24ClN3O.CH4O3S/c23-19-9-11-20(12-10-19)26-17-21(18-7-3-1-4-8-18)22(24-26)27-16-15-25-13-5-2-6-14-25;1-5(2,3)4/h1,3-4,7-12,17H,2,5-6,13-16H2;1H3,(H,2,3,4)
InChIKeyQNUNNBHJMNMCNA-UHFFFAOYSA-N
MW478.01 g/mol
LogP4.56
Rot. Bonds6

About 1-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]piperidine;methanesulfonic acid

1-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]piperidine;methanesulfonic acid (PubChem CID 3046913) has the molecular formula C23H28ClN3O4S and a molecular weight of 478.01 g/mol. Its IUPAC name is 1-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]piperidine;methanesulfonic acid.

Molecular Properties

Compound Name1-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]piperidine;methanesulfonic acid
PubChem CID3046913
Molecular FormulaC23H28ClN3O4S
Molecular Weight478.01 g/mol
Exact Mass477.15
IUPAC Name1-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]piperidine;methanesulfonic acid
SMILESCS(=O)(=O)O.Clc1ccc(-n2cc(-c3ccccc3)c(OCCN3CCCCC3)n2)cc1
InChIInChI=1S/C22H24ClN3O.CH4O3S/c23-19-9-11-20(12-10-19)26-17-21(18-7-3-1-4-8-18)22(24-26)27-16-15-25-13-5-2-6-14-25;1-5(2,3)4/h1,3-4,7-12,17H,2,5-6,13-16H2;1H3,(H,2,3,4)
InChIKeyQNUNNBHJMNMCNA-UHFFFAOYSA-N
XLogP4.56
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.01
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]piperidine;methanesulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]piperidine;methanesulfonic acid?
The IUPAC name of 1-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]piperidine;methanesulfonic acid (CID 3046913) is 1-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]piperidine;methanesulfonic acid.
What is the SMILES notation for 1-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]piperidine;methanesulfonic acid?
The canonical SMILES for 1-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]piperidine;methanesulfonic acid is CS(=O)(=O)O.Clc1ccc(-n2cc(-c3ccccc3)c(OCCN3CCCCC3)n2)cc1.
What is the InChIKey of 1-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]piperidine;methanesulfonic acid?
The InChIKey is QNUNNBHJMNMCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O.CH4O3S/c23-19-9-11-20(12-10-19)26-17-21(18-7-3-1-4-8-18)22(24-26)27-16-15-25-13-5-2-6-14-25;1-5(2,3)4/h1,3-4,7-12,17H,2,5-6,13-16H2;1H3,(H,2,3,4).
What are the key properties of 1-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]piperidine;methanesulfonic acid?
1-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]piperidine;methanesulfonic acid has a molecular weight of 478.01 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]piperidine;methanesulfonic acid is sourced from PubChem (CID 3046913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).