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

C20H19Cl2N3 — CID 5032182

IUPAC1-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESClc1ccccc1Cc1nn(-c2ccccc2Cl)c2c1CCCCN2
InChIInChI=1S/C20H19Cl2N3/c21-16-9-2-1-7-14(16)13-18-15-8-5-6-12-23-20(15)25(24-18)19-11-4-3-10-17(19)22/h1-4,7,9-11,23H,5-6,8,12-13H2
InChIKeyNSZZMHIXVWLFLB-UHFFFAOYSA-N
MW372.30 g/mol
LogP5.52
Rot. Bonds3

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

1-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 5032182) has the molecular formula C20H19Cl2N3 and a molecular weight of 372.30 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID5032182
Molecular FormulaC20H19Cl2N3
Molecular Weight372.30 g/mol
Exact Mass371.10
IUPAC Name1-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESClc1ccccc1Cc1nn(-c2ccccc2Cl)c2c1CCCCN2
InChIInChI=1S/C20H19Cl2N3/c21-16-9-2-1-7-14(16)13-18-15-8-5-6-12-23-20(15)25(24-18)19-11-4-3-10-17(19)22/h1-4,7,9-11,23H,5-6,8,12-13H2
InChIKeyNSZZMHIXVWLFLB-UHFFFAOYSA-N
XLogP5.52
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.30
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 5032182) is 1-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Clc1ccccc1Cc1nn(-c2ccccc2Cl)c2c1CCCCN2.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is NSZZMHIXVWLFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3/c21-16-9-2-1-7-14(16)13-18-15-8-5-6-12-23-20(15)25(24-18)19-11-4-3-10-17(19)22/h1-4,7,9-11,23H,5-6,8,12-13H2.
What are the key properties of 1-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 372.30 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 5032182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).