N-(4-bromo-2-fluorophenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide

C12H9BrFN5O5 — CID 19529862

IUPACN-(4-bromo-2-fluorophenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H9BrFN5O5/c1-6-11(18(21)22)12(19(23)24)16-17(6)5-10(20)15-9-3-2-7(13)4-8(9)14/h2-4H,5H2,1H3,(H,15,20)
InChIKeyGHNWFVDJUGHAIB-UHFFFAOYSA-N
MW402.14 g/mol
LogP2.55
Rot. Bonds5

About N-(4-bromo-2-fluorophenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide

N-(4-bromo-2-fluorophenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide (PubChem CID 19529862) has the molecular formula C12H9BrFN5O5 and a molecular weight of 402.14 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
PubChem CID19529862
Molecular FormulaC12H9BrFN5O5
Molecular Weight402.14 g/mol
Exact Mass400.98
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H9BrFN5O5/c1-6-11(18(21)22)12(19(23)24)16-17(6)5-10(20)15-9-3-2-7(13)4-8(9)14/h2-4H,5H2,1H3,(H,15,20)
InChIKeyGHNWFVDJUGHAIB-UHFFFAOYSA-N
XLogP2.55
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.14
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-bromo-2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 29457248
N-(4-bromo-2-fluorophenyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19523312
2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide
CID 19529942
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide
CID 1101534
N-(4-bromo-2-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 17026480
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19530011
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2,3-dimethylphenyl)acetamide
CID 19529547
N-(4-bromo-2-fluorophenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 50925836
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 16958453
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19530017
N-(4-bromo-2-fluorophenyl)-2-[5-(4-methylphenyl)tetrazol-1-yl]acetamide
CID 9421150
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19529833

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide (CID 19529862) is N-(4-bromo-2-fluorophenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide is Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The InChIKey is GHNWFVDJUGHAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN5O5/c1-6-11(18(21)22)12(19(23)24)16-17(6)5-10(20)15-9-3-2-7(13)4-8(9)14/h2-4H,5H2,1H3,(H,15,20).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
N-(4-bromo-2-fluorophenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide has a molecular weight of 402.14 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19529862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).