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

C12H10BrN3O2 — CID 82252608

IUPAC9-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide
SMILESNC(=O)c1[nH]nc2c1CCOc1ccc(Br)cc1-2
InChIInChI=1S/C12H10BrN3O2/c13-6-1-2-9-8(5-6)10-7(3-4-18-9)11(12(14)17)16-15-10/h1-2,5H,3-4H2,(H2,14,17)(H,15,16)
InChIKeyOHMYSBYHCYIYQU-UHFFFAOYSA-N
MW308.13 g/mol
LogP1.87
Rot. Bonds1

About 9-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide

9-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide (PubChem CID 82252608) has the molecular formula C12H10BrN3O2 and a molecular weight of 308.13 g/mol. Its IUPAC name is 9-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name9-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide
PubChem CID82252608
Molecular FormulaC12H10BrN3O2
Molecular Weight308.13 g/mol
Exact Mass307.00
IUPAC Name9-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide
SMILESNC(=O)c1[nH]nc2c1CCOc1ccc(Br)cc1-2
InChIInChI=1S/C12H10BrN3O2/c13-6-1-2-9-8(5-6)10-7(3-4-18-9)11(12(14)17)16-15-10/h1-2,5H,3-4H2,(H2,14,17)(H,15,16)
InChIKeyOHMYSBYHCYIYQU-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

Analyze 9-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide
CID 82252609
8,9-dichloro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide
CID 82251977
5-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)benzoic acid
CID 114032365
7-bromo-5-methylidene-3,4-dihydro-2H-1,4-benzoxazepine
CID 144504371
2,4-dihydroindeno[1,2-c]pyrazole-3-carboxamide
CID 71282697
10-bromo-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 86693191
ethyl 7-methoxy-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxylate
CID 82250216
(5R)-3-(3-ethyl-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide
CID 58746282
(2,4-dibromophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 107944745
(7-bromo-2,3-dihydro-1,4-benzoxazepin-5-yl)hydrazine
CID 71150596
ethyl 7-bromo-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate
CID 82239917
(5-bromo-2-pyridinyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 115606037

Frequently Asked Questions

What is the IUPAC name of 9-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide?
The IUPAC name of 9-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide (CID 82252608) is 9-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide.
What is the SMILES notation for 9-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide?
The canonical SMILES for 9-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide is NC(=O)c1[nH]nc2c1CCOc1ccc(Br)cc1-2.
What is the InChIKey of 9-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide?
The InChIKey is OHMYSBYHCYIYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2/c13-6-1-2-9-8(5-6)10-7(3-4-18-9)11(12(14)17)16-15-10/h1-2,5H,3-4H2,(H2,14,17)(H,15,16).
What are the key properties of 9-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide?
9-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 9-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide is sourced from PubChem (CID 82252608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).