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

C19H16Cl2IN3 — CID 3465961

IUPAC1-(2,3-dichlorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESClc1cccc(-n2nc(-c3cccc(I)c3)c3c2NCCCC3)c1Cl
InChIInChI=1S/C19H16Cl2IN3/c20-15-8-4-9-16(17(15)21)25-19-14(7-1-2-10-23-19)18(24-25)12-5-3-6-13(22)11-12/h3-6,8-9,11,23H,1-2,7,10H2
InChIKeyQLMKBNUDHZWEOY-UHFFFAOYSA-N
MW484.17 g/mol
LogP6.20
Rot. Bonds2

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

1-(2,3-dichlorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3465961) has the molecular formula C19H16Cl2IN3 and a molecular weight of 484.17 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3465961
Molecular FormulaC19H16Cl2IN3
Molecular Weight484.17 g/mol
Exact Mass482.98
IUPAC Name1-(2,3-dichlorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESClc1cccc(-n2nc(-c3cccc(I)c3)c3c2NCCCC3)c1Cl
InChIInChI=1S/C19H16Cl2IN3/c20-15-8-4-9-16(17(15)21)25-19-14(7-1-2-10-23-19)18(24-25)12-5-3-6-13(22)11-12/h3-6,8-9,11,23H,1-2,7,10H2
InChIKeyQLMKBNUDHZWEOY-UHFFFAOYSA-N
XLogP6.20
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.17
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3465961) is 1-(2,3-dichlorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Clc1cccc(-n2nc(-c3cccc(I)c3)c3c2NCCCC3)c1Cl.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is QLMKBNUDHZWEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2IN3/c20-15-8-4-9-16(17(15)21)25-19-14(7-1-2-10-23-19)18(24-25)12-5-3-6-13(22)11-12/h3-6,8-9,11,23H,1-2,7,10H2.
What are the key properties of 1-(2,3-dichlorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(2,3-dichlorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 484.17 g/mol, XLogP of 6.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3465961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).