2-(1,4-diphenylpyrazol-3-yl)oxy-N,N-diethylethanamine;methanesulfonic acid

C22H29N3O4S — CID 3046903

IUPAC2-(1,4-diphenylpyrazol-3-yl)oxy-N,N-diethylethanamine;methanesulfonic acid
SMILESCCN(CC)CCOc1nn(-c2ccccc2)cc1-c1ccccc1.CS(=O)(=O)O
InChIInChI=1S/C21H25N3O.CH4O3S/c1-3-23(4-2)15-16-25-21-20(18-11-7-5-8-12-18)17-24(22-21)19-13-9-6-10-14-19;1-5(2,3)4/h5-14,17H,3-4,15-16H2,1-2H3;1H3,(H,2,3,4)
InChIKeyREXJWDPMPSCPKK-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.76
Rot. Bonds8

About 2-(1,4-diphenylpyrazol-3-yl)oxy-N,N-diethylethanamine;methanesulfonic acid

2-(1,4-diphenylpyrazol-3-yl)oxy-N,N-diethylethanamine;methanesulfonic acid (PubChem CID 3046903) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-(1,4-diphenylpyrazol-3-yl)oxy-N,N-diethylethanamine;methanesulfonic acid.

Molecular Properties

Compound Name2-(1,4-diphenylpyrazol-3-yl)oxy-N,N-diethylethanamine;methanesulfonic acid
PubChem CID3046903
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name2-(1,4-diphenylpyrazol-3-yl)oxy-N,N-diethylethanamine;methanesulfonic acid
SMILESCCN(CC)CCOc1nn(-c2ccccc2)cc1-c1ccccc1.CS(=O)(=O)O
InChIInChI=1S/C21H25N3O.CH4O3S/c1-3-23(4-2)15-16-25-21-20(18-11-7-5-8-12-18)17-24(22-21)19-13-9-6-10-14-19;1-5(2,3)4/h5-14,17H,3-4,15-16H2,1-2H3;1H3,(H,2,3,4)
InChIKeyREXJWDPMPSCPKK-UHFFFAOYSA-N
XLogP3.76
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.76
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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Related Compounds

Ethanamine, N,N-dimethyl-2-((1,4-diphenyl-1H-pyrazol-3-yl)oxy)-, monohydrochloride
CID 3046901
Piperidine, 1-(2-((1,4-diphenyl-1H-pyrazol-3-yl)oxy)ethyl)-, monohydrochloride
CID 3046905
Morpholine, 4-(2-((1,4-diphenyl-1H-pyrazol-3-yl)oxy)ethyl)-, monohydrochloride
CID 3046907
Morpholine, 4-(2-((1-(4-methoxyphenyl)-4-phenyl-1H-pyrazol-3-yl)oxy)ethyl)-, monohydrochloride
CID 3046909
Ethanamine, 2-((1-(4-chlorophenyl)-4-phenyl-1H-pyrazol-3-yl)oxy)-N,N-diethyl-, monomethanesulfonate
CID 3046911
Piperidine, 1-(2-((1-(4-chlorophenyl)-4-phenyl-1H-pyrazol-3-yl)oxy)ethyl)-, monomethanesulfonate
CID 3046913
Morpholine, 1-(2-((1-(4-chlorophenyl)-4-phenyl-1H-pyrazol-3-yl)oxy)ethyl)-, monomethanesulfonate
CID 3046915
Morpholine, 4-(2-((1-(4-methylphenyl)-4-phenyl-1H-pyrazol-3-yl)oxy)ethyl)-, monomethanesulfonate
CID 3046917
Ethanamine, N,N-dimethyl-2-((4-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-3-yl)oxy)-, monohydrochloride
CID 3046919
Morpholine, 4-(2-((4-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-3-yl)oxy)ethyl)-, monohydrochloride
CID 3046921
Ethanamine, 2-((4-(4-chlorophenyl)-1-phenyl-1H-pyrazol-3-yl)oxy)-N,N-dimethyl-, monomethanesulfonate
CID 3046923
Ethanamine, N,N-dimethyl-2-((4-(4-methylphenyl)-1-phenyl-1H-pyrazol-3-yl)oxy)-, monohydrochloride
CID 3046925

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diphenylpyrazol-3-yl)oxy-N,N-diethylethanamine;methanesulfonic acid?
The IUPAC name of 2-(1,4-diphenylpyrazol-3-yl)oxy-N,N-diethylethanamine;methanesulfonic acid (CID 3046903) is 2-(1,4-diphenylpyrazol-3-yl)oxy-N,N-diethylethanamine;methanesulfonic acid.
What is the SMILES notation for 2-(1,4-diphenylpyrazol-3-yl)oxy-N,N-diethylethanamine;methanesulfonic acid?
The canonical SMILES for 2-(1,4-diphenylpyrazol-3-yl)oxy-N,N-diethylethanamine;methanesulfonic acid is CCN(CC)CCOc1nn(-c2ccccc2)cc1-c1ccccc1.CS(=O)(=O)O.
What is the InChIKey of 2-(1,4-diphenylpyrazol-3-yl)oxy-N,N-diethylethanamine;methanesulfonic acid?
The InChIKey is REXJWDPMPSCPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O.CH4O3S/c1-3-23(4-2)15-16-25-21-20(18-11-7-5-8-12-18)17-24(22-21)19-13-9-6-10-14-19;1-5(2,3)4/h5-14,17H,3-4,15-16H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 2-(1,4-diphenylpyrazol-3-yl)oxy-N,N-diethylethanamine;methanesulfonic acid?
2-(1,4-diphenylpyrazol-3-yl)oxy-N,N-diethylethanamine;methanesulfonic acid has a molecular weight of 431.56 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diphenylpyrazol-3-yl)oxy-N,N-diethylethanamine;methanesulfonic acid is sourced from PubChem (CID 3046903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).