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

C22H26ClN3O5S — CID 3046915

IUPAC4-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine;methanesulfonic acid
SMILESCS(=O)(=O)O.Clc1ccc(-n2cc(-c3ccccc3)c(OCCN3CCOCC3)n2)cc1
InChIInChI=1S/C21H22ClN3O2.CH4O3S/c22-18-6-8-19(9-7-18)25-16-20(17-4-2-1-3-5-17)21(23-25)27-15-12-24-10-13-26-14-11-24;1-5(2,3)4/h1-9,16H,10-15H2;1H3,(H,2,3,4)
InChIKeyBDQFIGXMZWXQAR-UHFFFAOYSA-N
MW479.99 g/mol
LogP3.41
Rot. Bonds6

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

4-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine;methanesulfonic acid (PubChem CID 3046915) has the molecular formula C22H26ClN3O5S and a molecular weight of 479.99 g/mol. Its IUPAC name is 4-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine;methanesulfonic acid.

Molecular Properties

Compound Name4-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine;methanesulfonic acid
PubChem CID3046915
Molecular FormulaC22H26ClN3O5S
Molecular Weight479.99 g/mol
Exact Mass479.13
IUPAC Name4-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine;methanesulfonic acid
SMILESCS(=O)(=O)O.Clc1ccc(-n2cc(-c3ccccc3)c(OCCN3CCOCC3)n2)cc1
InChIInChI=1S/C21H22ClN3O2.CH4O3S/c22-18-6-8-19(9-7-18)25-16-20(17-4-2-1-3-5-17)21(23-25)27-15-12-24-10-13-26-14-11-24;1-5(2,3)4/h1-9,16H,10-15H2;1H3,(H,2,3,4)
InChIKeyBDQFIGXMZWXQAR-UHFFFAOYSA-N
XLogP3.41
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine;methanesulfonic acid?
The IUPAC name of 4-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine;methanesulfonic acid (CID 3046915) is 4-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine;methanesulfonic acid.
What is the SMILES notation for 4-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine;methanesulfonic acid?
The canonical SMILES for 4-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine;methanesulfonic acid is CS(=O)(=O)O.Clc1ccc(-n2cc(-c3ccccc3)c(OCCN3CCOCC3)n2)cc1.
What is the InChIKey of 4-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine;methanesulfonic acid?
The InChIKey is BDQFIGXMZWXQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2.CH4O3S/c22-18-6-8-19(9-7-18)25-16-20(17-4-2-1-3-5-17)21(23-25)27-15-12-24-10-13-26-14-11-24;1-5(2,3)4/h1-9,16H,10-15H2;1H3,(H,2,3,4).
What are the key properties of 4-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine;methanesulfonic acid?
4-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine;methanesulfonic acid has a molecular weight of 479.99 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxyethyl]morpholine;methanesulfonic acid is sourced from PubChem (CID 3046915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).