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

C19H23Cl2N3 — CID 4312127

IUPAC3-cyclohexyl-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESClc1ccc(-n2nc(C3CCCCC3)c3c2NCCCC3)c(Cl)c1
InChIInChI=1S/C19H23Cl2N3/c20-14-9-10-17(16(21)12-14)24-19-15(8-4-5-11-22-19)18(23-24)13-6-2-1-3-7-13/h9-10,12-13,22H,1-8,11H2
InChIKeyRYQMVTKPDCSRLE-UHFFFAOYSA-N
MW364.32 g/mol
LogP5.97
Rot. Bonds2

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

3-cyclohexyl-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 4312127) has the molecular formula C19H23Cl2N3 and a molecular weight of 364.32 g/mol. Its IUPAC name is 3-cyclohexyl-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name3-cyclohexyl-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID4312127
Molecular FormulaC19H23Cl2N3
Molecular Weight364.32 g/mol
Exact Mass363.13
IUPAC Name3-cyclohexyl-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESClc1ccc(-n2nc(C3CCCCC3)c3c2NCCCC3)c(Cl)c1
InChIInChI=1S/C19H23Cl2N3/c20-14-9-10-17(16(21)12-14)24-19-15(8-4-5-11-22-19)18(23-24)13-6-2-1-3-7-13/h9-10,12-13,22H,1-8,11H2
InChIKeyRYQMVTKPDCSRLE-UHFFFAOYSA-N
XLogP5.97
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.32
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 3-cyclohexyl-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 4312127) is 3-cyclohexyl-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 3-cyclohexyl-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 3-cyclohexyl-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Clc1ccc(-n2nc(C3CCCCC3)c3c2NCCCC3)c(Cl)c1.
What is the InChIKey of 3-cyclohexyl-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is RYQMVTKPDCSRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N3/c20-14-9-10-17(16(21)12-14)24-19-15(8-4-5-11-22-19)18(23-24)13-6-2-1-3-7-13/h9-10,12-13,22H,1-8,11H2.
What are the key properties of 3-cyclohexyl-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
3-cyclohexyl-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 364.32 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 4312127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).