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

C19H17FIN3 — CID 3982463

IUPAC1-(4-fluorophenyl)-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFc1ccc(-n2nc(-c3ccccc3I)c3c2NCCCC3)cc1
InChIInChI=1S/C19H17FIN3/c20-13-8-10-14(11-9-13)24-19-16(6-3-4-12-22-19)18(23-24)15-5-1-2-7-17(15)21/h1-2,5,7-11,22H,3-4,6,12H2
InChIKeyCHNOQLDKSJPGPP-UHFFFAOYSA-N
MW433.27 g/mol
LogP5.03
Rot. Bonds2

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

1-(4-fluorophenyl)-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3982463) has the molecular formula C19H17FIN3 and a molecular weight of 433.27 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3982463
Molecular FormulaC19H17FIN3
Molecular Weight433.27 g/mol
Exact Mass433.05
IUPAC Name1-(4-fluorophenyl)-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFc1ccc(-n2nc(-c3ccccc3I)c3c2NCCCC3)cc1
InChIInChI=1S/C19H17FIN3/c20-13-8-10-14(11-9-13)24-19-16(6-3-4-12-22-19)18(23-24)15-5-1-2-7-17(15)21/h1-2,5,7-11,22H,3-4,6,12H2
InChIKeyCHNOQLDKSJPGPP-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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Related Compounds

3-(2-iodophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3925288
3-(2-bromophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3935089
1-(4-fluorophenyl)-3-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5123957
1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3977097
3-(2-fluorophenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3251433
1-(4-chlorophenyl)-3-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3922402
1-ethyl-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3889010
1-(4-ethylphenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3283827
4-[3-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile
CID 3994172
1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4270840
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3683424
3-(furan-2-yl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3683965

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(4-fluorophenyl)-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3982463) is 1-(4-fluorophenyl)-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(4-fluorophenyl)-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Fc1ccc(-n2nc(-c3ccccc3I)c3c2NCCCC3)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is CHNOQLDKSJPGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FIN3/c20-13-8-10-14(11-9-13)24-19-16(6-3-4-12-22-19)18(23-24)15-5-1-2-7-17(15)21/h1-2,5,7-11,22H,3-4,6,12H2.
What are the key properties of 1-(4-fluorophenyl)-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(4-fluorophenyl)-3-(2-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-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3982463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).