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

C19H27N3O — CID 3543699

IUPAC1-(2,5-dimethylphenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCOCCc1nn(-c2cc(C)ccc2C)c2c1CCCCN2
InChIInChI=1S/C19H27N3O/c1-4-23-12-10-17-16-7-5-6-11-20-19(16)22(21-17)18-13-14(2)8-9-15(18)3/h8-9,13,20H,4-7,10-12H2,1-3H3
InChIKeyDQWKXBGKIZDVHB-UHFFFAOYSA-N
MW313.45 g/mol
LogP3.82
Rot. Bonds5

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

1-(2,5-dimethylphenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3543699) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3543699
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC Name1-(2,5-dimethylphenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCOCCc1nn(-c2cc(C)ccc2C)c2c1CCCCN2
InChIInChI=1S/C19H27N3O/c1-4-23-12-10-17-16-7-5-6-11-20-19(16)22(21-17)18-13-14(2)8-9-15(18)3/h8-9,13,20H,4-7,10-12H2,1-3H3
InChIKeyDQWKXBGKIZDVHB-UHFFFAOYSA-N
XLogP3.82
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 53.82
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-(2,5-dimethylphenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3543699) is 1-(2,5-dimethylphenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is CCOCCc1nn(-c2cc(C)ccc2C)c2c1CCCCN2.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is DQWKXBGKIZDVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-4-23-12-10-17-16-7-5-6-11-20-19(16)22(21-17)18-13-14(2)8-9-15(18)3/h8-9,13,20H,4-7,10-12H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(2,5-dimethylphenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 313.45 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3543699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).