N-[2-(4-bromopyrazol-1-yl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

C18H12BrN5O5 — CID 55764460

IUPACN-[2-(4-bromopyrazol-1-yl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESO=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccccc1-n1cc(Br)cn1
InChIInChI=1S/C18H12BrN5O5/c19-11-8-20-23(9-11)14-4-2-1-3-13(14)21-17(25)10-22-15-6-5-12(24(27)28)7-16(15)29-18(22)26/h1-9H,10H2,(H,21,25)
InChIKeyMNIIASCFEFRENQ-UHFFFAOYSA-N
MW458.23 g/mol
LogP3.09
Rot. Bonds5

About N-[2-(4-bromopyrazol-1-yl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

N-[2-(4-bromopyrazol-1-yl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 55764460) has the molecular formula C18H12BrN5O5 and a molecular weight of 458.23 g/mol. Its IUPAC name is N-[2-(4-bromopyrazol-1-yl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-bromopyrazol-1-yl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
PubChem CID55764460
Molecular FormulaC18H12BrN5O5
Molecular Weight458.23 g/mol
Exact Mass457.00
IUPAC NameN-[2-(4-bromopyrazol-1-yl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESO=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccccc1-n1cc(Br)cn1
InChIInChI=1S/C18H12BrN5O5/c19-11-8-20-23(9-11)14-4-2-1-3-13(14)21-17(25)10-22-15-6-5-12(24(27)28)7-16(15)29-18(22)26/h1-9H,10H2,(H,21,25)
InChIKeyMNIIASCFEFRENQ-UHFFFAOYSA-N
XLogP3.09
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.23
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-(4-bromopyrazol-1-yl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide 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

N-(4-bromophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9400129
N-cyclopropyl-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
CID 55366968
N-(2,4-difluorophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9408977
N-(2-methylpropyl)-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
CID 134044678
N-(2-chloro-4-nitrophenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 18886699
N-(3-acetamidophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55363066
N-[2-(4-bromopyrazol-1-yl)phenyl]-2-(2-oxoquinoxalin-1-yl)acetamide
CID 55699552
2-(5-bromo-2-oxo-1-pyridinyl)-N-[2-(4-bromopyrazol-1-yl)phenyl]acetamide
CID 55764653
N-[5-chloro-2-(dimethylamino)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 78796795
N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55673267
N-(4-methoxyphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9402501
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 78796793

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromopyrazol-1-yl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The IUPAC name of N-[2-(4-bromopyrazol-1-yl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 55764460) is N-[2-(4-bromopyrazol-1-yl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-[2-(4-bromopyrazol-1-yl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-[2-(4-bromopyrazol-1-yl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccccc1-n1cc(Br)cn1.
What is the InChIKey of N-[2-(4-bromopyrazol-1-yl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The InChIKey is MNIIASCFEFRENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN5O5/c19-11-8-20-23(9-11)14-4-2-1-3-13(14)21-17(25)10-22-15-6-5-12(24(27)28)7-16(15)29-18(22)26/h1-9H,10H2,(H,21,25).
What are the key properties of N-[2-(4-bromopyrazol-1-yl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
N-[2-(4-bromopyrazol-1-yl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 458.23 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromopyrazol-1-yl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 55764460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).