4-[4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxybutyl]thiomorpholine

C17H21Cl2N3OS — CID 11531125

IUPAC4-[4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxybutyl]thiomorpholine
SMILESClc1ccc(-n2ccc(OCCCCN3CCSCC3)n2)cc1Cl
InChIInChI=1S/C17H21Cl2N3OS/c18-15-4-3-14(13-16(15)19)22-7-5-17(20-22)23-10-2-1-6-21-8-11-24-12-9-21/h3-5,7,13H,1-2,6,8-12H2
InChIKeyPEFMCPQSHLLKBV-UHFFFAOYSA-N
MW386.35 g/mol
LogP4.39
Rot. Bonds7

About 4-[4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxybutyl]thiomorpholine

4-[4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxybutyl]thiomorpholine (PubChem CID 11531125) has the molecular formula C17H21Cl2N3OS and a molecular weight of 386.35 g/mol. Its IUPAC name is 4-[4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxybutyl]thiomorpholine.

Molecular Properties

Compound Name4-[4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxybutyl]thiomorpholine
PubChem CID11531125
Molecular FormulaC17H21Cl2N3OS
Molecular Weight386.35 g/mol
Exact Mass385.08
IUPAC Name4-[4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxybutyl]thiomorpholine
SMILESClc1ccc(-n2ccc(OCCCCN3CCSCC3)n2)cc1Cl
InChIInChI=1S/C17H21Cl2N3OS/c18-15-4-3-14(13-16(15)19)22-7-5-17(20-22)23-10-2-1-6-21-8-11-24-12-9-21/h3-5,7,13H,1-2,6,8-12H2
InChIKeyPEFMCPQSHLLKBV-UHFFFAOYSA-N
XLogP4.39
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 54.39
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)pyrazol-3-yl]oxybutyl]thiomorpholine?
The IUPAC name of 4-[4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxybutyl]thiomorpholine (CID 11531125) is 4-[4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxybutyl]thiomorpholine.
What is the SMILES notation for 4-[4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxybutyl]thiomorpholine?
The canonical SMILES for 4-[4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxybutyl]thiomorpholine is Clc1ccc(-n2ccc(OCCCCN3CCSCC3)n2)cc1Cl.
What is the InChIKey of 4-[4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxybutyl]thiomorpholine?
The InChIKey is PEFMCPQSHLLKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3OS/c18-15-4-3-14(13-16(15)19)22-7-5-17(20-22)23-10-2-1-6-21-8-11-24-12-9-21/h3-5,7,13H,1-2,6,8-12H2.
What are the key properties of 4-[4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxybutyl]thiomorpholine?
4-[4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxybutyl]thiomorpholine has a molecular weight of 386.35 g/mol, XLogP of 4.39, 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)pyrazol-3-yl]oxybutyl]thiomorpholine is sourced from PubChem (CID 11531125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).