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

C25H21Cl2N3 — CID 4695634

IUPAC1-(3,4-dichlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESClc1ccc(-n2nc(-c3ccc(-c4ccccc4)cc3)c3c2NCCCC3)cc1Cl
InChIInChI=1S/C25H21Cl2N3/c26-22-14-13-20(16-23(22)27)30-25-21(8-4-5-15-28-25)24(29-30)19-11-9-18(10-12-19)17-6-2-1-3-7-17/h1-3,6-7,9-14,16,28H,4-5,8,15H2
InChIKeyZHSCBAVNPZZZTB-UHFFFAOYSA-N
MW434.37 g/mol
LogP7.26
Rot. Bonds3

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

1-(3,4-dichlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4695634) has the molecular formula C25H21Cl2N3 and a molecular weight of 434.37 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4695634
Molecular FormulaC25H21Cl2N3
Molecular Weight434.37 g/mol
Exact Mass433.11
IUPAC Name1-(3,4-dichlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESClc1ccc(-n2nc(-c3ccc(-c4ccccc4)cc3)c3c2NCCCC3)cc1Cl
InChIInChI=1S/C25H21Cl2N3/c26-22-14-13-20(16-23(22)27)30-25-21(8-4-5-15-28-25)24(29-30)19-11-9-18(10-12-19)17-6-2-1-3-7-17/h1-3,6-7,9-14,16,28H,4-5,8,15H2
InChIKeyZHSCBAVNPZZZTB-UHFFFAOYSA-N
XLogP7.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4695634) is 1-(3,4-dichlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Clc1ccc(-n2nc(-c3ccc(-c4ccccc4)cc3)c3c2NCCCC3)cc1Cl.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is ZHSCBAVNPZZZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3/c26-22-14-13-20(16-23(22)27)30-25-21(8-4-5-15-28-25)24(29-30)19-11-9-18(10-12-19)17-6-2-1-3-7-17/h1-3,6-7,9-14,16,28H,4-5,8,15H2.
What are the key properties of 1-(3,4-dichlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(3,4-dichlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 434.37 g/mol, XLogP of 7.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4695634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).