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

C19H17FIN3 — CID 3977097

IUPAC1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFc1ccc(-n2nc(-c3cccc(I)c3)c3c2NCCCC3)cc1
InChIInChI=1S/C19H17FIN3/c20-14-7-9-16(10-8-14)24-19-17(6-1-2-11-22-19)18(23-24)13-4-3-5-15(21)12-13/h3-5,7-10,12,22H,1-2,6,11H2
InChIKeyBMDMRPQYXLIVKP-UHFFFAOYSA-N
MW433.27 g/mol
LogP5.03
Rot. Bonds2

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

1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3977097) has the molecular formula C19H17FIN3 and a molecular weight of 433.27 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3977097
Molecular FormulaC19H17FIN3
Molecular Weight433.27 g/mol
Exact Mass433.05
IUPAC Name1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFc1ccc(-n2nc(-c3cccc(I)c3)c3c2NCCCC3)cc1
InChIInChI=1S/C19H17FIN3/c20-14-7-9-16(10-8-14)24-19-17(6-1-2-11-22-19)18(23-24)13-4-3-5-15(21)12-13/h3-5,7-10,12,22H,1-2,6,11H2
InChIKeyBMDMRPQYXLIVKP-UHFFFAOYSA-N
XLogP5.03
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.27
LogP ≤ 55.03
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-(4-fluorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3977097) is 1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Fc1ccc(-n2nc(-c3cccc(I)c3)c3c2NCCCC3)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is BMDMRPQYXLIVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FIN3/c20-14-7-9-16(10-8-14)24-19-17(6-1-2-11-22-19)18(23-24)13-4-3-5-15(21)12-13/h3-5,7-10,12,22H,1-2,6,11H2.
What are the key properties of 1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 433.27 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3977097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).