2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

C13H10BrF3N4O3 — CID 1258800

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10BrF3N4O3/c1-7-11(14)12(21(23)24)19-20(7)6-10(22)18-9-4-2-3-8(5-9)13(15,16)17/h2-5H,6H2,1H3,(H,18,22)
InChIKeyUMIXQNCLPGKKQR-UHFFFAOYSA-N
MW407.15 g/mol
LogP3.52
Rot. Bonds4

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 1258800) has the molecular formula C13H10BrF3N4O3 and a molecular weight of 407.15 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID1258800
Molecular FormulaC13H10BrF3N4O3
Molecular Weight407.15 g/mol
Exact Mass405.99
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10BrF3N4O3/c1-7-11(14)12(21(23)24)19-20(7)6-10(22)18-9-4-2-3-8(5-9)13(15,16)17/h2-5H,6H2,1H3,(H,18,22)
InChIKeyUMIXQNCLPGKKQR-UHFFFAOYSA-N
XLogP3.52
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.15
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide
CID 19529749
N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 1101533
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 1203728
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2,3-dimethylphenyl)acetamide
CID 19529547
2-(2-methyl-4-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1153856
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide
CID 1101534
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19529665
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7777773
3-[[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 86885102
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-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19529690
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide
CID 19529803

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 1258800) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is UMIXQNCLPGKKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N4O3/c1-7-11(14)12(21(23)24)19-20(7)6-10(22)18-9-4-2-3-8(5-9)13(15,16)17/h2-5H,6H2,1H3,(H,18,22).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 407.15 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1258800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).