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

C20H18Cl3N3O — CID 3553129

IUPAC3-(5-chloro-2-methoxyphenyl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1ccc(Cl)cc1-c1nn(-c2cc(Cl)cc(Cl)c2)c2c1CCCCN2
InChIInChI=1S/C20H18Cl3N3O/c1-27-18-6-5-12(21)11-17(18)19-16-4-2-3-7-24-20(16)26(25-19)15-9-13(22)8-14(23)10-15/h5-6,8-11,24H,2-4,7H2,1H3
InChIKeyXOPUSOMOLHMAAO-UHFFFAOYSA-N
MW422.74 g/mol
LogP6.26
Rot. Bonds3

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

3-(5-chloro-2-methoxyphenyl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3553129) has the molecular formula C20H18Cl3N3O and a molecular weight of 422.74 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3553129
Molecular FormulaC20H18Cl3N3O
Molecular Weight422.74 g/mol
Exact Mass421.05
IUPAC Name3-(5-chloro-2-methoxyphenyl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1ccc(Cl)cc1-c1nn(-c2cc(Cl)cc(Cl)c2)c2c1CCCCN2
InChIInChI=1S/C20H18Cl3N3O/c1-27-18-6-5-12(21)11-17(18)19-16-4-2-3-7-24-20(16)26(25-19)15-9-13(22)8-14(23)10-15/h5-6,8-11,24H,2-4,7H2,1H3
InChIKeyXOPUSOMOLHMAAO-UHFFFAOYSA-N
XLogP6.26
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3553129) is 3-(5-chloro-2-methoxyphenyl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is COc1ccc(Cl)cc1-c1nn(-c2cc(Cl)cc(Cl)c2)c2c1CCCCN2.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is XOPUSOMOLHMAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3N3O/c1-27-18-6-5-12(21)11-17(18)19-16-4-2-3-7-24-20(16)26(25-19)15-9-13(22)8-14(23)10-15/h5-6,8-11,24H,2-4,7H2,1H3.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(5-chloro-2-methoxyphenyl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 422.74 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3553129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).