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

C19H17ClIN3 — CID 5024679

IUPAC3-(3-chlorophenyl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESClc1cccc(-c2nn(-c3ccc(I)cc3)c3c2CCCCN3)c1
InChIInChI=1S/C19H17ClIN3/c20-14-5-3-4-13(12-14)18-17-6-1-2-11-22-19(17)24(23-18)16-9-7-15(21)8-10-16/h3-5,7-10,12,22H,1-2,6,11H2
InChIKeyRLRPPCDKSCWTOX-UHFFFAOYSA-N
MW449.72 g/mol
LogP5.55
Rot. Bonds2

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

3-(3-chlorophenyl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 5024679) has the molecular formula C19H17ClIN3 and a molecular weight of 449.72 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID5024679
Molecular FormulaC19H17ClIN3
Molecular Weight449.72 g/mol
Exact Mass449.02
IUPAC Name3-(3-chlorophenyl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESClc1cccc(-c2nn(-c3ccc(I)cc3)c3c2CCCCN3)c1
InChIInChI=1S/C19H17ClIN3/c20-14-5-3-4-13(12-14)18-17-6-1-2-11-22-19(17)24(23-18)16-9-7-15(21)8-10-16/h3-5,7-10,12,22H,1-2,6,11H2
InChIKeyRLRPPCDKSCWTOX-UHFFFAOYSA-N
XLogP5.55
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.72
LogP ≤ 55.55
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-chlorophenyl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(3-chlorophenyl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 5024679) is 3-(3-chlorophenyl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(3-chlorophenyl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Clc1cccc(-c2nn(-c3ccc(I)cc3)c3c2CCCCN3)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is RLRPPCDKSCWTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClIN3/c20-14-5-3-4-13(12-14)18-17-6-1-2-11-22-19(17)24(23-18)16-9-7-15(21)8-10-16/h3-5,7-10,12,22H,1-2,6,11H2.
What are the key properties of 3-(3-chlorophenyl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(3-chlorophenyl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 449.72 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 5024679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).