1-[3-[5-benzyl-3-[3-(dimethylamino)propoxy]pyrazol-1-yl]phenyl]ethanone

C23H27N3O2 — CID 54164709

IUPAC1-[3-[5-benzyl-3-[3-(dimethylamino)propoxy]pyrazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-n2nc(OCCCN(C)C)cc2Cc2ccccc2)c1
InChIInChI=1S/C23H27N3O2/c1-18(27)20-11-7-12-21(16-20)26-22(15-19-9-5-4-6-10-19)17-23(24-26)28-14-8-13-25(2)3/h4-7,9-12,16-17H,8,13-15H2,1-3H3
InChIKeyOQVITLBMXYQRCO-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.00
Rot. Bonds9

About 1-[3-[5-benzyl-3-[3-(dimethylamino)propoxy]pyrazol-1-yl]phenyl]ethanone

1-[3-[5-benzyl-3-[3-(dimethylamino)propoxy]pyrazol-1-yl]phenyl]ethanone (PubChem CID 54164709) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[3-[5-benzyl-3-[3-(dimethylamino)propoxy]pyrazol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[5-benzyl-3-[3-(dimethylamino)propoxy]pyrazol-1-yl]phenyl]ethanone
PubChem CID54164709
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name1-[3-[5-benzyl-3-[3-(dimethylamino)propoxy]pyrazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-n2nc(OCCCN(C)C)cc2Cc2ccccc2)c1
InChIInChI=1S/C23H27N3O2/c1-18(27)20-11-7-12-21(16-20)26-22(15-19-9-5-4-6-10-19)17-23(24-26)28-14-8-13-25(2)3/h4-7,9-12,16-17H,8,13-15H2,1-3H3
InChIKeyOQVITLBMXYQRCO-UHFFFAOYSA-N
XLogP4.00
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.00
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 1-[3-[5-benzyl-3-[3-(dimethylamino)propoxy]pyrazol-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[5-benzyl-3-[3-(dimethylamino)propoxy]pyrazol-1-yl]phenyl]ethanone (CID 54164709) is 1-[3-[5-benzyl-3-[3-(dimethylamino)propoxy]pyrazol-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[5-benzyl-3-[3-(dimethylamino)propoxy]pyrazol-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[5-benzyl-3-[3-(dimethylamino)propoxy]pyrazol-1-yl]phenyl]ethanone is CC(=O)c1cccc(-n2nc(OCCCN(C)C)cc2Cc2ccccc2)c1.
What is the InChIKey of 1-[3-[5-benzyl-3-[3-(dimethylamino)propoxy]pyrazol-1-yl]phenyl]ethanone?
The InChIKey is OQVITLBMXYQRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-18(27)20-11-7-12-21(16-20)26-22(15-19-9-5-4-6-10-19)17-23(24-26)28-14-8-13-25(2)3/h4-7,9-12,16-17H,8,13-15H2,1-3H3.
What are the key properties of 1-[3-[5-benzyl-3-[3-(dimethylamino)propoxy]pyrazol-1-yl]phenyl]ethanone?
1-[3-[5-benzyl-3-[3-(dimethylamino)propoxy]pyrazol-1-yl]phenyl]ethanone has a molecular weight of 377.49 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-benzyl-3-[3-(dimethylamino)propoxy]pyrazol-1-yl]phenyl]ethanone is sourced from PubChem (CID 54164709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).