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

C17H16IN3O — CID 3683965

IUPAC3-(furan-2-yl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESIc1ccc(-n2nc(-c3ccco3)c3c2NCCCC3)cc1
InChIInChI=1S/C17H16IN3O/c18-12-6-8-13(9-7-12)21-17-14(4-1-2-10-19-17)16(20-21)15-5-3-11-22-15/h3,5-9,11,19H,1-2,4,10H2
InChIKeyHHDUYVWXNCSUNW-UHFFFAOYSA-N
MW405.24 g/mol
LogP4.49
Rot. Bonds2

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

3-(furan-2-yl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3683965) has the molecular formula C17H16IN3O and a molecular weight of 405.24 g/mol. Its IUPAC name is 3-(furan-2-yl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(furan-2-yl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3683965
Molecular FormulaC17H16IN3O
Molecular Weight405.24 g/mol
Exact Mass405.03
IUPAC Name3-(furan-2-yl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESIc1ccc(-n2nc(-c3ccco3)c3c2NCCCC3)cc1
InChIInChI=1S/C17H16IN3O/c18-12-6-8-13(9-7-12)21-17-14(4-1-2-10-19-17)16(20-21)15-5-3-11-22-15/h3,5-9,11,19H,1-2,4,10H2
InChIKeyHHDUYVWXNCSUNW-UHFFFAOYSA-N
XLogP4.49
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-(furan-2-yl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-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 3-(furan-2-yl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(furan-2-yl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3683965) is 3-(furan-2-yl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(furan-2-yl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(furan-2-yl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Ic1ccc(-n2nc(-c3ccco3)c3c2NCCCC3)cc1.
What is the InChIKey of 3-(furan-2-yl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is HHDUYVWXNCSUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN3O/c18-12-6-8-13(9-7-12)21-17-14(4-1-2-10-19-17)16(20-21)15-5-3-11-22-15/h3,5-9,11,19H,1-2,4,10H2.
What are the key properties of 3-(furan-2-yl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(furan-2-yl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 405.24 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3683965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).