1-(3,4-dichlorophenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

C17H21Cl2N3O — CID 4262887

IUPAC1-(3,4-dichlorophenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCOCCc1nn(-c2ccc(Cl)c(Cl)c2)c2c1CCCCN2
InChIInChI=1S/C17H21Cl2N3O/c1-2-23-10-8-16-13-5-3-4-9-20-17(13)22(21-16)12-6-7-14(18)15(19)11-12/h6-7,11,20H,2-5,8-10H2,1H3
InChIKeyZZHFMKRRRXVENZ-UHFFFAOYSA-N
MW354.28 g/mol
LogP4.51
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

1-(3,4-dichlorophenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 4262887) has the molecular formula C17H21Cl2N3O and a molecular weight of 354.28 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID4262887
Molecular FormulaC17H21Cl2N3O
Molecular Weight354.28 g/mol
Exact Mass353.11
IUPAC Name1-(3,4-dichlorophenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCOCCc1nn(-c2ccc(Cl)c(Cl)c2)c2c1CCCCN2
InChIInChI=1S/C17H21Cl2N3O/c1-2-23-10-8-16-13-5-3-4-9-20-17(13)22(21-16)12-6-7-14(18)15(19)11-12/h6-7,11,20H,2-5,8-10H2,1H3
InChIKeyZZHFMKRRRXVENZ-UHFFFAOYSA-N
XLogP4.51
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,4-dichlorophenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 4262887) is 1-(3,4-dichlorophenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is CCOCCc1nn(-c2ccc(Cl)c(Cl)c2)c2c1CCCCN2.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is ZZHFMKRRRXVENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O/c1-2-23-10-8-16-13-5-3-4-9-20-17(13)22(21-16)12-6-7-14(18)15(19)11-12/h6-7,11,20H,2-5,8-10H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(3,4-dichlorophenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 354.28 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 4262887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).