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

C20H17F3IN3 — CID 3933009

IUPAC3-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1ccc(-n2nc(-c3cccc(I)c3)c3c2NCCCC3)cc1
InChIInChI=1S/C20H17F3IN3/c21-20(22,23)14-7-9-16(10-8-14)27-19-17(6-1-2-11-25-19)18(26-27)13-4-3-5-15(24)12-13/h3-5,7-10,12,25H,1-2,6,11H2
InChIKeyIHYPOOXWAHEFLD-UHFFFAOYSA-N
MW483.28 g/mol
LogP5.91
Rot. Bonds2

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

3-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3933009) has the molecular formula C20H17F3IN3 and a molecular weight of 483.28 g/mol. Its IUPAC name is 3-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3933009
Molecular FormulaC20H17F3IN3
Molecular Weight483.28 g/mol
Exact Mass483.04
IUPAC Name3-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1ccc(-n2nc(-c3cccc(I)c3)c3c2NCCCC3)cc1
InChIInChI=1S/C20H17F3IN3/c21-20(22,23)14-7-9-16(10-8-14)27-19-17(6-1-2-11-25-19)18(26-27)13-4-3-5-15(24)12-13/h3-5,7-10,12,25H,1-2,6,11H2
InChIKeyIHYPOOXWAHEFLD-UHFFFAOYSA-N
XLogP5.91
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.28
LogP ≤ 55.91
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 3-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3933009) is 3-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is FC(F)(F)c1ccc(-n2nc(-c3cccc(I)c3)c3c2NCCCC3)cc1.
What is the InChIKey of 3-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is IHYPOOXWAHEFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3IN3/c21-20(22,23)14-7-9-16(10-8-14)27-19-17(6-1-2-11-25-19)18(26-27)13-4-3-5-15(24)12-13/h3-5,7-10,12,25H,1-2,6,11H2.
What are the key properties of 3-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 483.28 g/mol, XLogP of 5.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3933009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).