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

C20H24ClN3O4S — CID 3046923

IUPAC2-[4-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-N,N-dimethylethanamine;methanesulfonic acid
SMILESCN(C)CCOc1nn(-c2ccccc2)cc1-c1ccc(Cl)cc1.CS(=O)(=O)O
InChIInChI=1S/C19H20ClN3O.CH4O3S/c1-22(2)12-13-24-19-18(15-8-10-16(20)11-9-15)14-23(21-19)17-6-4-3-5-7-17;1-5(2,3)4/h3-11,14H,12-13H2,1-2H3;1H3,(H,2,3,4)
InChIKeyTYCNVTGYSCHBOR-UHFFFAOYSA-N
MW437.95 g/mol
LogP3.64
Rot. Bonds6

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

2-[4-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-N,N-dimethylethanamine;methanesulfonic acid (PubChem CID 3046923) has the molecular formula C20H24ClN3O4S and a molecular weight of 437.95 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-N,N-dimethylethanamine;methanesulfonic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-N,N-dimethylethanamine;methanesulfonic acid
PubChem CID3046923
Molecular FormulaC20H24ClN3O4S
Molecular Weight437.95 g/mol
Exact Mass437.12
IUPAC Name2-[4-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-N,N-dimethylethanamine;methanesulfonic acid
SMILESCN(C)CCOc1nn(-c2ccccc2)cc1-c1ccc(Cl)cc1.CS(=O)(=O)O
InChIInChI=1S/C19H20ClN3O.CH4O3S/c1-22(2)12-13-24-19-18(15-8-10-16(20)11-9-15)14-23(21-19)17-6-4-3-5-7-17;1-5(2,3)4/h3-11,14H,12-13H2,1-2H3;1H3,(H,2,3,4)
InChIKeyTYCNVTGYSCHBOR-UHFFFAOYSA-N
XLogP3.64
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 53.64
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-[4-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-N,N-dimethylethanamine;methanesulfonic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-N,N-dimethylethanamine;methanesulfonic acid (CID 3046923) is 2-[4-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-N,N-dimethylethanamine;methanesulfonic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-N,N-dimethylethanamine;methanesulfonic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-N,N-dimethylethanamine;methanesulfonic acid is CN(C)CCOc1nn(-c2ccccc2)cc1-c1ccc(Cl)cc1.CS(=O)(=O)O.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-N,N-dimethylethanamine;methanesulfonic acid?
The InChIKey is TYCNVTGYSCHBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O.CH4O3S/c1-22(2)12-13-24-19-18(15-8-10-16(20)11-9-15)14-23(21-19)17-6-4-3-5-7-17;1-5(2,3)4/h3-11,14H,12-13H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 2-[4-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-N,N-dimethylethanamine;methanesulfonic acid?
2-[4-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-N,N-dimethylethanamine;methanesulfonic acid has a molecular weight of 437.95 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-N,N-dimethylethanamine;methanesulfonic acid is sourced from PubChem (CID 3046923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).