4-[1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline

C21H23IN4 — CID 5027376

IUPAC4-[1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nn(-c3ccc(I)cc3)c3c2CCCCN3)cc1
InChIInChI=1S/C21H23IN4/c1-25(2)17-10-6-15(7-11-17)20-19-5-3-4-14-23-21(19)26(24-20)18-12-8-16(22)9-13-18/h6-13,23H,3-5,14H2,1-2H3
InChIKeyQBHJBAZELDSHRV-UHFFFAOYSA-N
MW458.35 g/mol
LogP4.96
Rot. Bonds3

About 4-[1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline

4-[1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline (PubChem CID 5027376) has the molecular formula C21H23IN4 and a molecular weight of 458.35 g/mol. Its IUPAC name is 4-[1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline
PubChem CID5027376
Molecular FormulaC21H23IN4
Molecular Weight458.35 g/mol
Exact Mass458.10
IUPAC Name4-[1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nn(-c3ccc(I)cc3)c3c2CCCCN3)cc1
InChIInChI=1S/C21H23IN4/c1-25(2)17-10-6-15(7-11-17)20-19-5-3-4-14-23-21(19)26(24-20)18-12-8-16(22)9-13-18/h6-13,23H,3-5,14H2,1-2H3
InChIKeyQBHJBAZELDSHRV-UHFFFAOYSA-N
XLogP4.96
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline (CID 5027376) is 4-[1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2nn(-c3ccc(I)cc3)c3c2CCCCN3)cc1.
What is the InChIKey of 4-[1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline?
The InChIKey is QBHJBAZELDSHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23IN4/c1-25(2)17-10-6-15(7-11-17)20-19-5-3-4-14-23-21(19)26(24-20)18-12-8-16(22)9-13-18/h6-13,23H,3-5,14H2,1-2H3.
What are the key properties of 4-[1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline?
4-[1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline has a molecular weight of 458.35 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 5027376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).