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

C19H17BrClN3 — CID 4263647

IUPAC1-(3-bromophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESClc1ccc(-c2nn(-c3cccc(Br)c3)c3c2CCCCN3)cc1
InChIInChI=1S/C19H17BrClN3/c20-14-4-3-5-16(12-14)24-19-17(6-1-2-11-22-19)18(23-24)13-7-9-15(21)10-8-13/h3-5,7-10,12,22H,1-2,6,11H2
InChIKeyLEMDKDYTWCPVLK-UHFFFAOYSA-N
MW402.72 g/mol
LogP5.70
Rot. Bonds2

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

1-(3-bromophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4263647) has the molecular formula C19H17BrClN3 and a molecular weight of 402.72 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4263647
Molecular FormulaC19H17BrClN3
Molecular Weight402.72 g/mol
Exact Mass401.03
IUPAC Name1-(3-bromophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESClc1ccc(-c2nn(-c3cccc(Br)c3)c3c2CCCCN3)cc1
InChIInChI=1S/C19H17BrClN3/c20-14-4-3-5-16(12-14)24-19-17(6-1-2-11-22-19)18(23-24)13-7-9-15(21)10-8-13/h3-5,7-10,12,22H,1-2,6,11H2
InChIKeyLEMDKDYTWCPVLK-UHFFFAOYSA-N
XLogP5.70
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.72
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(3-bromophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4263647) is 1-(3-bromophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(3-bromophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(3-bromophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Clc1ccc(-c2nn(-c3cccc(Br)c3)c3c2CCCCN3)cc1.
What is the InChIKey of 1-(3-bromophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is LEMDKDYTWCPVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN3/c20-14-4-3-5-16(12-14)24-19-17(6-1-2-11-22-19)18(23-24)13-7-9-15(21)10-8-13/h3-5,7-10,12,22H,1-2,6,11H2.
What are the key properties of 1-(3-bromophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(3-bromophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 402.72 g/mol, XLogP of 5.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4263647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).