9-bromo-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole

C11H9BrN2O — CID 58204323

IUPAC9-bromo-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
SMILESBrc1ccc2c(c1)-c1[nH]ncc1CCO2
InChIInChI=1S/C11H9BrN2O/c12-8-1-2-10-9(5-8)11-7(3-4-15-10)6-13-14-11/h1-2,5-6H,3-4H2,(H,13,14)
InChIKeyNDFDSMVTSHFFKT-UHFFFAOYSA-N
MW265.11 g/mol
LogP2.77
Rot. Bonds

About 9-bromo-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole

9-bromo-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole (PubChem CID 58204323) has the molecular formula C11H9BrN2O and a molecular weight of 265.11 g/mol. Its IUPAC name is 9-bromo-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole.

Molecular Properties

Compound Name9-bromo-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
PubChem CID58204323
Molecular FormulaC11H9BrN2O
Molecular Weight265.11 g/mol
Exact Mass263.99
IUPAC Name9-bromo-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
SMILESBrc1ccc2c(c1)-c1[nH]ncc1CCO2
InChIInChI=1S/C11H9BrN2O/c12-8-1-2-10-9(5-8)11-7(3-4-15-10)6-13-14-11/h1-2,5-6H,3-4H2,(H,13,14)
InChIKeyNDFDSMVTSHFFKT-UHFFFAOYSA-N
XLogP2.77
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.11
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-Dihydrochromeno[4,3-c]pyrazole
CID 3785748
4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
CID 360365
8-methoxy-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
CID 360366
7-bromo-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 136543624
4-bromo-5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1H-pyrazole
CID 22031377
4-bromo-5-(4-cyclopentyloxy-2-fluorophenyl)-1H-pyrazole
CID 22031853
4-bromo-5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-1H-pyrazole
CID 22032246
5-[5-bromo-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-amine
CID 130358930
4-butyl-5-(2-ethoxy-5-fluorophenyl)-1H-pyrazole
CID 154962009
5-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole
CID 176905624
8-Bromo-1,4-dihydrochromeno[3,4-d]pyrazole
CID 84707364
3-Bromo-2,4-dihydrochromeno[4,3-c]pyrazole
CID 132606538

Frequently Asked Questions

What is the IUPAC name of 9-bromo-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
The IUPAC name of 9-bromo-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole (CID 58204323) is 9-bromo-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole.
What is the SMILES notation for 9-bromo-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
The canonical SMILES for 9-bromo-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole is Brc1ccc2c(c1)-c1[nH]ncc1CCO2.
What is the InChIKey of 9-bromo-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
The InChIKey is NDFDSMVTSHFFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O/c12-8-1-2-10-9(5-8)11-7(3-4-15-10)6-13-14-11/h1-2,5-6H,3-4H2,(H,13,14).
What are the key properties of 9-bromo-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
9-bromo-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole has a molecular weight of 265.11 g/mol, XLogP of 2.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole is sourced from PubChem (CID 58204323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).