8-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide

C12H10BrN3O2 — CID 82252609

IUPAC8-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide
SMILESNC(=O)c1[nH]nc2c1CCOc1cc(Br)ccc1-2
InChIInChI=1S/C12H10BrN3O2/c13-6-1-2-7-9(5-6)18-4-3-8-10(7)15-16-11(8)12(14)17/h1-2,5H,3-4H2,(H2,14,17)(H,15,16)
InChIKeyWSEIRIRHLHVDNY-UHFFFAOYSA-N
MW308.13 g/mol
LogP1.87
Rot. Bonds1

About 8-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide

8-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide (PubChem CID 82252609) has the molecular formula C12H10BrN3O2 and a molecular weight of 308.13 g/mol. Its IUPAC name is 8-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name8-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide
PubChem CID82252609
Molecular FormulaC12H10BrN3O2
Molecular Weight308.13 g/mol
Exact Mass307.00
IUPAC Name8-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide
SMILESNC(=O)c1[nH]nc2c1CCOc1cc(Br)ccc1-2
InChIInChI=1S/C12H10BrN3O2/c13-6-1-2-7-9(5-6)18-4-3-8-10(7)15-16-11(8)12(14)17/h1-2,5H,3-4H2,(H2,14,17)(H,15,16)
InChIKeyWSEIRIRHLHVDNY-UHFFFAOYSA-N
XLogP1.87
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide?
The IUPAC name of 8-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide (CID 82252609) is 8-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide.
What is the SMILES notation for 8-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide?
The canonical SMILES for 8-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide is NC(=O)c1[nH]nc2c1CCOc1cc(Br)ccc1-2.
What is the InChIKey of 8-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide?
The InChIKey is WSEIRIRHLHVDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2/c13-6-1-2-7-9(5-6)18-4-3-8-10(7)15-16-11(8)12(14)17/h1-2,5H,3-4H2,(H2,14,17)(H,15,16).
What are the key properties of 8-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide?
8-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide has a molecular weight of 308.13 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide is sourced from PubChem (CID 82252609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).