4-[4-[1-(1-benzothiophen-3-yl)-5-methylpyrazol-3-yl]butyl]morpholine

C20H25N3OS — CID 67144012

IUPAC4-[4-[1-(1-benzothiophen-3-yl)-5-methylpyrazol-3-yl]butyl]morpholine
SMILESCc1cc(CCCCN2CCOCC2)nn1-c1csc2ccccc12
InChIInChI=1S/C20H25N3OS/c1-16-14-17(6-4-5-9-22-10-12-24-13-11-22)21-23(16)19-15-25-20-8-3-2-7-18(19)20/h2-3,7-8,14-15H,4-6,9-13H2,1H3
InChIKeyVURVOWGMBAJTPP-UHFFFAOYSA-N
MW355.51 g/mol
LogP4.05
Rot. Bonds6

About 4-[4-[1-(1-benzothiophen-3-yl)-5-methylpyrazol-3-yl]butyl]morpholine

4-[4-[1-(1-benzothiophen-3-yl)-5-methylpyrazol-3-yl]butyl]morpholine (PubChem CID 67144012) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 4-[4-[1-(1-benzothiophen-3-yl)-5-methylpyrazol-3-yl]butyl]morpholine.

Molecular Properties

Compound Name4-[4-[1-(1-benzothiophen-3-yl)-5-methylpyrazol-3-yl]butyl]morpholine
PubChem CID67144012
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name4-[4-[1-(1-benzothiophen-3-yl)-5-methylpyrazol-3-yl]butyl]morpholine
SMILESCc1cc(CCCCN2CCOCC2)nn1-c1csc2ccccc12
InChIInChI=1S/C20H25N3OS/c1-16-14-17(6-4-5-9-22-10-12-24-13-11-22)21-23(16)19-15-25-20-8-3-2-7-18(19)20/h2-3,7-8,14-15H,4-6,9-13H2,1H3
InChIKeyVURVOWGMBAJTPP-UHFFFAOYSA-N
XLogP4.05
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.05
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-(1-benzothiophen-3-yl)-5-methylpyrazol-3-yl]butyl]morpholine?
The IUPAC name of 4-[4-[1-(1-benzothiophen-3-yl)-5-methylpyrazol-3-yl]butyl]morpholine (CID 67144012) is 4-[4-[1-(1-benzothiophen-3-yl)-5-methylpyrazol-3-yl]butyl]morpholine.
What is the SMILES notation for 4-[4-[1-(1-benzothiophen-3-yl)-5-methylpyrazol-3-yl]butyl]morpholine?
The canonical SMILES for 4-[4-[1-(1-benzothiophen-3-yl)-5-methylpyrazol-3-yl]butyl]morpholine is Cc1cc(CCCCN2CCOCC2)nn1-c1csc2ccccc12.
What is the InChIKey of 4-[4-[1-(1-benzothiophen-3-yl)-5-methylpyrazol-3-yl]butyl]morpholine?
The InChIKey is VURVOWGMBAJTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-16-14-17(6-4-5-9-22-10-12-24-13-11-22)21-23(16)19-15-25-20-8-3-2-7-18(19)20/h2-3,7-8,14-15H,4-6,9-13H2,1H3.
What are the key properties of 4-[4-[1-(1-benzothiophen-3-yl)-5-methylpyrazol-3-yl]butyl]morpholine?
4-[4-[1-(1-benzothiophen-3-yl)-5-methylpyrazol-3-yl]butyl]morpholine has a molecular weight of 355.51 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(1-benzothiophen-3-yl)-5-methylpyrazol-3-yl]butyl]morpholine is sourced from PubChem (CID 67144012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).