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

C20H19Cl2N3 — CID 4591284

IUPAC1-(3,5-dichlorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1cccc(-c2nn(-c3cc(Cl)cc(Cl)c3)c3c2CCCCN3)c1
InChIInChI=1S/C20H19Cl2N3/c1-13-5-4-6-14(9-13)19-18-7-2-3-8-23-20(18)25(24-19)17-11-15(21)10-16(22)12-17/h4-6,9-12,23H,2-3,7-8H2,1H3
InChIKeyAPXHSIHYHPCXTR-UHFFFAOYSA-N
MW372.30 g/mol
LogP5.90
Rot. Bonds2

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

1-(3,5-dichlorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4591284) has the molecular formula C20H19Cl2N3 and a molecular weight of 372.30 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4591284
Molecular FormulaC20H19Cl2N3
Molecular Weight372.30 g/mol
Exact Mass371.10
IUPAC Name1-(3,5-dichlorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1cccc(-c2nn(-c3cc(Cl)cc(Cl)c3)c3c2CCCCN3)c1
InChIInChI=1S/C20H19Cl2N3/c1-13-5-4-6-14(9-13)19-18-7-2-3-8-23-20(18)25(24-19)17-11-15(21)10-16(22)12-17/h4-6,9-12,23H,2-3,7-8H2,1H3
InChIKeyAPXHSIHYHPCXTR-UHFFFAOYSA-N
XLogP5.90
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.30
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4591284) is 1-(3,5-dichlorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1cccc(-c2nn(-c3cc(Cl)cc(Cl)c3)c3c2CCCCN3)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is APXHSIHYHPCXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3/c1-13-5-4-6-14(9-13)19-18-7-2-3-8-23-20(18)25(24-19)17-11-15(21)10-16(22)12-17/h4-6,9-12,23H,2-3,7-8H2,1H3.
What are the key properties of 1-(3,5-dichlorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(3,5-dichlorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 372.30 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4591284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).