6-[2-(2-methoxyethoxy)ethyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine

C19H27N3O2 — CID 154569705

IUPAC6-[2-(2-methoxyethoxy)ethyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
SMILESCOCCOCCN1CCc2c(-c3ccccc3)nn(C)c2CC1
InChIInChI=1S/C19H27N3O2/c1-21-18-9-11-22(12-13-24-15-14-23-2)10-8-17(18)19(20-21)16-6-4-3-5-7-16/h3-7H,8-15H2,1-2H3
InChIKeyXJILWXPTNAETCV-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.15
Rot. Bonds7

About 6-[2-(2-methoxyethoxy)ethyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine

6-[2-(2-methoxyethoxy)ethyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine (PubChem CID 154569705) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 6-[2-(2-methoxyethoxy)ethyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name6-[2-(2-methoxyethoxy)ethyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
PubChem CID154569705
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name6-[2-(2-methoxyethoxy)ethyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
SMILESCOCCOCCN1CCc2c(-c3ccccc3)nn(C)c2CC1
InChIInChI=1S/C19H27N3O2/c1-21-18-9-11-22(12-13-24-15-14-23-2)10-8-17(18)19(20-21)16-6-4-3-5-7-16/h3-7H,8-15H2,1-2H3
InChIKeyXJILWXPTNAETCV-UHFFFAOYSA-N
XLogP2.15
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.15
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 6-[2-(2-methoxyethoxy)ethyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine?
The IUPAC name of 6-[2-(2-methoxyethoxy)ethyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine (CID 154569705) is 6-[2-(2-methoxyethoxy)ethyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine.
What is the SMILES notation for 6-[2-(2-methoxyethoxy)ethyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine?
The canonical SMILES for 6-[2-(2-methoxyethoxy)ethyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine is COCCOCCN1CCc2c(-c3ccccc3)nn(C)c2CC1.
What is the InChIKey of 6-[2-(2-methoxyethoxy)ethyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine?
The InChIKey is XJILWXPTNAETCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-21-18-9-11-22(12-13-24-15-14-23-2)10-8-17(18)19(20-21)16-6-4-3-5-7-16/h3-7H,8-15H2,1-2H3.
What are the key properties of 6-[2-(2-methoxyethoxy)ethyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine?
6-[2-(2-methoxyethoxy)ethyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine has a molecular weight of 329.44 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methoxyethoxy)ethyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine is sourced from PubChem (CID 154569705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).