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

Analyze 8-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

9-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide
CID 82252608
8,9-dichloro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide
CID 82251977
(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
7-bromo-N-(2,4-dichlorophenyl)-N-piperidin-1-yl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamide;hydrochloride
CID 69164000
2,4-dihydroindeno[1,2-c]pyrazole-3-carboxamide
CID 71282697
5-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)benzoic acid
CID 114032365
[(7-bromo-2,3-dihydrochromen-4-ylidene)amino]thiourea
CID 91410710
ethyl 7-methoxy-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxylate
CID 82250216
4-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one
CID 67050588
8-bromo-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
CID 67065778
8-bromo-N-tert-butyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine
CID 87254055
4-[(E)-(8-bromo-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]benzoic acid
CID 31316325

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).