3-[1-(2-butylpyrazol-3-yl)-1-(4-chlorophenyl)ethoxy]-N,N-dimethylpropan-1-amine

C20H30ClN3O — CID 11545074

IUPAC3-[1-(2-butylpyrazol-3-yl)-1-(4-chlorophenyl)ethoxy]-N,N-dimethylpropan-1-amine
SMILESCCCCn1nccc1C(C)(OCCCN(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C20H30ClN3O/c1-5-6-15-24-19(12-13-22-24)20(2,25-16-7-14-23(3)4)17-8-10-18(21)11-9-17/h8-13H,5-7,14-16H2,1-4H3
InChIKeyQYVISQVGZIOCEW-UHFFFAOYSA-N
MW363.93 g/mol
LogP4.57
Rot. Bonds10

About 3-[1-(2-butylpyrazol-3-yl)-1-(4-chlorophenyl)ethoxy]-N,N-dimethylpropan-1-amine

3-[1-(2-butylpyrazol-3-yl)-1-(4-chlorophenyl)ethoxy]-N,N-dimethylpropan-1-amine (PubChem CID 11545074) has the molecular formula C20H30ClN3O and a molecular weight of 363.93 g/mol. Its IUPAC name is 3-[1-(2-butylpyrazol-3-yl)-1-(4-chlorophenyl)ethoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(2-butylpyrazol-3-yl)-1-(4-chlorophenyl)ethoxy]-N,N-dimethylpropan-1-amine
PubChem CID11545074
Molecular FormulaC20H30ClN3O
Molecular Weight363.93 g/mol
Exact Mass363.21
IUPAC Name3-[1-(2-butylpyrazol-3-yl)-1-(4-chlorophenyl)ethoxy]-N,N-dimethylpropan-1-amine
SMILESCCCCn1nccc1C(C)(OCCCN(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C20H30ClN3O/c1-5-6-15-24-19(12-13-22-24)20(2,25-16-7-14-23(3)4)17-8-10-18(21)11-9-17/h8-13H,5-7,14-16H2,1-4H3
InChIKeyQYVISQVGZIOCEW-UHFFFAOYSA-N
XLogP4.57
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.93
LogP ≤ 54.57
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-(2-butylpyrazol-3-yl)-1-(4-chlorophenyl)ethoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[1-(2-butylpyrazol-3-yl)-1-(4-chlorophenyl)ethoxy]-N,N-dimethylpropan-1-amine (CID 11545074) is 3-[1-(2-butylpyrazol-3-yl)-1-(4-chlorophenyl)ethoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[1-(2-butylpyrazol-3-yl)-1-(4-chlorophenyl)ethoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[1-(2-butylpyrazol-3-yl)-1-(4-chlorophenyl)ethoxy]-N,N-dimethylpropan-1-amine is CCCCn1nccc1C(C)(OCCCN(C)C)c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(2-butylpyrazol-3-yl)-1-(4-chlorophenyl)ethoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is QYVISQVGZIOCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O/c1-5-6-15-24-19(12-13-22-24)20(2,25-16-7-14-23(3)4)17-8-10-18(21)11-9-17/h8-13H,5-7,14-16H2,1-4H3.
What are the key properties of 3-[1-(2-butylpyrazol-3-yl)-1-(4-chlorophenyl)ethoxy]-N,N-dimethylpropan-1-amine?
3-[1-(2-butylpyrazol-3-yl)-1-(4-chlorophenyl)ethoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 363.93 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-butylpyrazol-3-yl)-1-(4-chlorophenyl)ethoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 11545074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).