8-bromo-1-(2,4-dichlorophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole

C17H11BrCl2N2O — CID 141135654

IUPAC8-bromo-1-(2,4-dichlorophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole
SMILESClc1ccc(-n2ncc3c2-c2ccc(Br)cc2OCC3)c(Cl)c1
InChIInChI=1S/C17H11BrCl2N2O/c18-11-1-3-13-16(7-11)23-6-5-10-9-21-22(17(10)13)15-4-2-12(19)8-14(15)20/h1-4,7-9H,5-6H2
InChIKeyCNEXVQBXPQXLLP-UHFFFAOYSA-N
MW410.10 g/mol
LogP5.54
Rot. Bonds1

About 8-bromo-1-(2,4-dichlorophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole

8-bromo-1-(2,4-dichlorophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole (PubChem CID 141135654) has the molecular formula C17H11BrCl2N2O and a molecular weight of 410.10 g/mol. Its IUPAC name is 8-bromo-1-(2,4-dichlorophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole.

Molecular Properties

Compound Name8-bromo-1-(2,4-dichlorophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole
PubChem CID141135654
Molecular FormulaC17H11BrCl2N2O
Molecular Weight410.10 g/mol
Exact Mass407.94
IUPAC Name8-bromo-1-(2,4-dichlorophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole
SMILESClc1ccc(-n2ncc3c2-c2ccc(Br)cc2OCC3)c(Cl)c1
InChIInChI=1S/C17H11BrCl2N2O/c18-11-1-3-13-16(7-11)23-6-5-10-9-21-22(17(10)13)15-4-2-12(19)8-14(15)20/h1-4,7-9H,5-6H2
InChIKeyCNEXVQBXPQXLLP-UHFFFAOYSA-N
XLogP5.54
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.10
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-(2,4-dichlorophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole?
The IUPAC name of 8-bromo-1-(2,4-dichlorophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole (CID 141135654) is 8-bromo-1-(2,4-dichlorophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole.
What is the SMILES notation for 8-bromo-1-(2,4-dichlorophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole?
The canonical SMILES for 8-bromo-1-(2,4-dichlorophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole is Clc1ccc(-n2ncc3c2-c2ccc(Br)cc2OCC3)c(Cl)c1.
What is the InChIKey of 8-bromo-1-(2,4-dichlorophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole?
The InChIKey is CNEXVQBXPQXLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrCl2N2O/c18-11-1-3-13-16(7-11)23-6-5-10-9-21-22(17(10)13)15-4-2-12(19)8-14(15)20/h1-4,7-9H,5-6H2.
What are the key properties of 8-bromo-1-(2,4-dichlorophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole?
8-bromo-1-(2,4-dichlorophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole has a molecular weight of 410.10 g/mol, XLogP of 5.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-(2,4-dichlorophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole is sourced from PubChem (CID 141135654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).