2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxy-N,N-diethylethanamine;methanesulfonic acid

C22H28ClN3O4S — CID 3046911

IUPAC2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxy-N,N-diethylethanamine;methanesulfonic acid
SMILESCCN(CC)CCOc1nn(-c2ccc(Cl)cc2)cc1-c1ccccc1.CS(=O)(=O)O
InChIInChI=1S/C21H24ClN3O.CH4O3S/c1-3-24(4-2)14-15-26-21-20(17-8-6-5-7-9-17)16-25(23-21)19-12-10-18(22)11-13-19;1-5(2,3)4/h5-13,16H,3-4,14-15H2,1-2H3;1H3,(H,2,3,4)
InChIKeyKWVNURJQJHSORK-UHFFFAOYSA-N
MW466.00 g/mol
LogP4.42
Rot. Bonds8

About 2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxy-N,N-diethylethanamine;methanesulfonic acid

2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxy-N,N-diethylethanamine;methanesulfonic acid (PubChem CID 3046911) has the molecular formula C22H28ClN3O4S and a molecular weight of 466.00 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxy-N,N-diethylethanamine;methanesulfonic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxy-N,N-diethylethanamine;methanesulfonic acid
PubChem CID3046911
Molecular FormulaC22H28ClN3O4S
Molecular Weight466.00 g/mol
Exact Mass465.15
IUPAC Name2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxy-N,N-diethylethanamine;methanesulfonic acid
SMILESCCN(CC)CCOc1nn(-c2ccc(Cl)cc2)cc1-c1ccccc1.CS(=O)(=O)O
InChIInChI=1S/C21H24ClN3O.CH4O3S/c1-3-24(4-2)14-15-26-21-20(17-8-6-5-7-9-17)16-25(23-21)19-12-10-18(22)11-13-19;1-5(2,3)4/h5-13,16H,3-4,14-15H2,1-2H3;1H3,(H,2,3,4)
InChIKeyKWVNURJQJHSORK-UHFFFAOYSA-N
XLogP4.42
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxy-N,N-diethylethanamine;methanesulfonic acid?
The IUPAC name of 2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxy-N,N-diethylethanamine;methanesulfonic acid (CID 3046911) is 2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxy-N,N-diethylethanamine;methanesulfonic acid.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxy-N,N-diethylethanamine;methanesulfonic acid?
The canonical SMILES for 2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxy-N,N-diethylethanamine;methanesulfonic acid is CCN(CC)CCOc1nn(-c2ccc(Cl)cc2)cc1-c1ccccc1.CS(=O)(=O)O.
What is the InChIKey of 2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxy-N,N-diethylethanamine;methanesulfonic acid?
The InChIKey is KWVNURJQJHSORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O.CH4O3S/c1-3-24(4-2)14-15-26-21-20(17-8-6-5-7-9-17)16-25(23-21)19-12-10-18(22)11-13-19;1-5(2,3)4/h5-13,16H,3-4,14-15H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxy-N,N-diethylethanamine;methanesulfonic acid?
2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxy-N,N-diethylethanamine;methanesulfonic acid has a molecular weight of 466.00 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxy-N,N-diethylethanamine;methanesulfonic acid is sourced from PubChem (CID 3046911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).