4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]morpholine

C18H23Cl2N3O2 — CID 11552718

IUPAC4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]morpholine
SMILESCc1cc(OCCCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H23Cl2N3O2/c1-14-12-18(21-23(14)15-4-5-16(19)17(20)13-15)25-9-3-2-6-22-7-10-24-11-8-22/h4-5,12-13H,2-3,6-11H2,1H3
InChIKeyBJADKWSRAOXZQM-UHFFFAOYSA-N
MW384.31 g/mol
LogP3.98
Rot. Bonds7

About 4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]morpholine

4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]morpholine (PubChem CID 11552718) has the molecular formula C18H23Cl2N3O2 and a molecular weight of 384.31 g/mol. Its IUPAC name is 4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]morpholine.

Molecular Properties

Compound Name4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]morpholine
PubChem CID11552718
Molecular FormulaC18H23Cl2N3O2
Molecular Weight384.31 g/mol
Exact Mass383.12
IUPAC Name4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]morpholine
SMILESCc1cc(OCCCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H23Cl2N3O2/c1-14-12-18(21-23(14)15-4-5-16(19)17(20)13-15)25-9-3-2-6-22-7-10-24-11-8-22/h4-5,12-13H,2-3,6-11H2,1H3
InChIKeyBJADKWSRAOXZQM-UHFFFAOYSA-N
XLogP3.98
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]morpholine?
The IUPAC name of 4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]morpholine (CID 11552718) is 4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]morpholine.
What is the SMILES notation for 4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]morpholine?
The canonical SMILES for 4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]morpholine is Cc1cc(OCCCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]morpholine?
The InChIKey is BJADKWSRAOXZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N3O2/c1-14-12-18(21-23(14)15-4-5-16(19)17(20)13-15)25-9-3-2-6-22-7-10-24-11-8-22/h4-5,12-13H,2-3,6-11H2,1H3.
What are the key properties of 4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]morpholine?
4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]morpholine has a molecular weight of 384.31 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]morpholine is sourced from PubChem (CID 11552718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).