3-(1-benzyl-3-phenylpyrazol-5-yl)oxy-N,N-dimethylpropan-1-amine

C21H25N3O — CID 10568821

IUPAC3-(1-benzyl-3-phenylpyrazol-5-yl)oxy-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1cc(-c2ccccc2)nn1Cc1ccccc1
InChIInChI=1S/C21H25N3O/c1-23(2)14-9-15-25-21-16-20(19-12-7-4-8-13-19)22-24(21)17-18-10-5-3-6-11-18/h3-8,10-13,16H,9,14-15,17H2,1-2H3
InChIKeyKQTKACODKHVVLD-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.93
Rot. Bonds8

About 3-(1-benzyl-3-phenylpyrazol-5-yl)oxy-N,N-dimethylpropan-1-amine

3-(1-benzyl-3-phenylpyrazol-5-yl)oxy-N,N-dimethylpropan-1-amine (PubChem CID 10568821) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-(1-benzyl-3-phenylpyrazol-5-yl)oxy-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(1-benzyl-3-phenylpyrazol-5-yl)oxy-N,N-dimethylpropan-1-amine
PubChem CID10568821
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name3-(1-benzyl-3-phenylpyrazol-5-yl)oxy-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1cc(-c2ccccc2)nn1Cc1ccccc1
InChIInChI=1S/C21H25N3O/c1-23(2)14-9-15-25-21-16-20(19-12-7-4-8-13-19)22-24(21)17-18-10-5-3-6-11-18/h3-8,10-13,16H,9,14-15,17H2,1-2H3
InChIKeyKQTKACODKHVVLD-UHFFFAOYSA-N
XLogP3.93
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-3-phenylpyrazol-5-yl)oxy-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(1-benzyl-3-phenylpyrazol-5-yl)oxy-N,N-dimethylpropan-1-amine (CID 10568821) is 3-(1-benzyl-3-phenylpyrazol-5-yl)oxy-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(1-benzyl-3-phenylpyrazol-5-yl)oxy-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(1-benzyl-3-phenylpyrazol-5-yl)oxy-N,N-dimethylpropan-1-amine is CN(C)CCCOc1cc(-c2ccccc2)nn1Cc1ccccc1.
What is the InChIKey of 3-(1-benzyl-3-phenylpyrazol-5-yl)oxy-N,N-dimethylpropan-1-amine?
The InChIKey is KQTKACODKHVVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-23(2)14-9-15-25-21-16-20(19-12-7-4-8-13-19)22-24(21)17-18-10-5-3-6-11-18/h3-8,10-13,16H,9,14-15,17H2,1-2H3.
What are the key properties of 3-(1-benzyl-3-phenylpyrazol-5-yl)oxy-N,N-dimethylpropan-1-amine?
3-(1-benzyl-3-phenylpyrazol-5-yl)oxy-N,N-dimethylpropan-1-amine has a molecular weight of 335.45 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-3-phenylpyrazol-5-yl)oxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 10568821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).