2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide

C14H12BrF2N5O6 — CID 19529665

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12BrF2N5O6/c1-7-13(15)14(22(26)27)19-20(7)5-12(23)18-8-2-9(21(24)25)4-10(3-8)28-6-11(16)17/h2-4,11H,5-6H2,1H3,(H,18,23)
InChIKeyNGSOCVHVFAZEGZ-UHFFFAOYSA-N
MW464.18 g/mol
LogP3.05
Rot. Bonds8

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide (PubChem CID 19529665) has the molecular formula C14H12BrF2N5O6 and a molecular weight of 464.18 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
PubChem CID19529665
Molecular FormulaC14H12BrF2N5O6
Molecular Weight464.18 g/mol
Exact Mass462.99
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12BrF2N5O6/c1-7-13(15)14(22(26)27)19-20(7)5-12(23)18-8-2-9(21(24)25)4-10(3-8)28-6-11(16)17/h2-4,11H,5-6H2,1H3,(H,18,23)
InChIKeyNGSOCVHVFAZEGZ-UHFFFAOYSA-N
XLogP3.05
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.18
LogP ≤ 53.05
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

N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19529964
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19517517
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19517217
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19518115
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]acetamide
CID 1418651
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]acetamide
CID 19529783
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide
CID 19529656
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515992
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]acetamide
CID 19525526
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19520052
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19525531
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19523111

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide (CID 19529665) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide?
The InChIKey is NGSOCVHVFAZEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2N5O6/c1-7-13(15)14(22(26)27)19-20(7)5-12(23)18-8-2-9(21(24)25)4-10(3-8)28-6-11(16)17/h2-4,11H,5-6H2,1H3,(H,18,23).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide has a molecular weight of 464.18 g/mol, XLogP of 3.05, 8 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-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide is sourced from PubChem (CID 19529665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).