2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

C11H11BrF3N5O4 — CID 4645280

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCC1=NN(C(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)C(O)(C(F)(F)F)C1
InChIInChI=1S/C11H11BrF3N5O4/c1-5-3-10(22,11(13,14)15)19(16-5)7(21)4-18-6(2)8(12)9(17-18)20(23)24/h22H,3-4H2,1-2H3
InChIKeyOMPDVCAPPCFTTH-UHFFFAOYSA-N
MW414.14 g/mol
LogP1.72
Rot. Bonds3

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 4645280) has the molecular formula C11H11BrF3N5O4 and a molecular weight of 414.14 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID4645280
Molecular FormulaC11H11BrF3N5O4
Molecular Weight414.14 g/mol
Exact Mass412.99
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCC1=NN(C(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)C(O)(C(F)(F)F)C1
InChIInChI=1S/C11H11BrF3N5O4/c1-5-3-10(22,11(13,14)15)19(16-5)7(21)4-18-6(2)8(12)9(17-18)20(23)24/h22H,3-4H2,1-2H3
InChIKeyOMPDVCAPPCFTTH-UHFFFAOYSA-N
XLogP1.72
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.14
LogP ≤ 51.72
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 4645280) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is CC1=NN(C(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)C(O)(C(F)(F)F)C1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is OMPDVCAPPCFTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3N5O4/c1-5-3-10(22,11(13,14)15)19(16-5)7(21)4-18-6(2)8(12)9(17-18)20(23)24/h22H,3-4H2,1-2H3.
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 414.14 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 4645280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).