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

C19H25N3O — CID 3419938

IUPAC1-(2,5-dimethylphenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCc1ccc(C)c(-n2nc(C3CCCO3)c3c2NCCCC3)c1
InChIInChI=1S/C19H25N3O/c1-13-8-9-14(2)16(12-13)22-19-15(6-3-4-10-20-19)18(21-22)17-7-5-11-23-17/h8-9,12,17,20H,3-7,10-11H2,1-2H3
InChIKeyNWIXCGVFZVKYEM-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.09
Rot. Bonds2

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

1-(2,5-dimethylphenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3419938) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3419938
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name1-(2,5-dimethylphenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCc1ccc(C)c(-n2nc(C3CCCO3)c3c2NCCCC3)c1
InChIInChI=1S/C19H25N3O/c1-13-8-9-14(2)16(12-13)22-19-15(6-3-4-10-20-19)18(21-22)17-7-5-11-23-17/h8-9,12,17,20H,3-7,10-11H2,1-2H3
InChIKeyNWIXCGVFZVKYEM-UHFFFAOYSA-N
XLogP4.09
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,5-dimethylphenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3419938) is 1-(2,5-dimethylphenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Cc1ccc(C)c(-n2nc(C3CCCO3)c3c2NCCCC3)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is NWIXCGVFZVKYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O/c1-13-8-9-14(2)16(12-13)22-19-15(6-3-4-10-20-19)18(21-22)17-7-5-11-23-17/h8-9,12,17,20H,3-7,10-11H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(2,5-dimethylphenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 311.43 g/mol, XLogP of 4.09, 2 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-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3419938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).