2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)acetamide

C13H12BrN5O6 — CID 2172509

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H12BrN5O6/c1-7-12(14)13(19(23)24)16-17(7)6-11(20)15-8-3-9(18(21)22)5-10(4-8)25-2/h3-5H,6H2,1-2H3,(H,15,20)
InChIKeyCKRGDNGXLJXIEB-UHFFFAOYSA-N
MW414.17 g/mol
LogP2.42
Rot. Bonds6

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)acetamide

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)acetamide (PubChem CID 2172509) has the molecular formula C13H12BrN5O6 and a molecular weight of 414.17 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)acetamide
PubChem CID2172509
Molecular FormulaC13H12BrN5O6
Molecular Weight414.17 g/mol
Exact Mass413.00
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H12BrN5O6/c1-7-12(14)13(19(23)24)16-17(7)6-11(20)15-8-3-9(18(21)22)5-10(4-8)25-2/h3-5H,6H2,1-2H3,(H,15,20)
InChIKeyCKRGDNGXLJXIEB-UHFFFAOYSA-N
XLogP2.42
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.17
LogP ≤ 52.42
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'}

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Related Compounds

2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 1101540
N-(4-Methoxy-benzyl)-2-(5-methyl-3-nitro-pyrazol-1-yl)-acetamide
CID 3106231
N-1,3-benzodioxol-5-yl-2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)propanamide
CID 2981737
2-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)-N-(3-methoxyphenyl)hydrazinecarbothioamide
CID 3530177
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide
CID 1046560
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide
CID 1113750
4-(5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide
CID 12004776
N-[3-(4-fluorophenoxy)-5-nitrophenyl]-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 12004985
2-[4-Bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]-N-(3-hydroxy-5-nitrophenyl)acetamide
CID 1100803
2-(4-Bromo-5-methyl-3-nitro-pyrazol-1-yl)-N-(4-methoxy-benzyl)-acetamide
CID 1101531
2-(5-methyl-3-nitro-1H-pyrazol-1-yl)-N-{3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl}acetamide
CID 1420566
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(3-methoxybenzyl)acetamide
CID 2983146

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)acetamide (CID 2172509) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)acetamide is COc1cc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)acetamide?
The InChIKey is CKRGDNGXLJXIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O6/c1-7-12(14)13(19(23)24)16-17(7)6-11(20)15-8-3-9(18(21)22)5-10(4-8)25-2/h3-5H,6H2,1-2H3,(H,15,20).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)acetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)acetamide has a molecular weight of 414.17 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)acetamide is sourced from PubChem (CID 2172509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).