3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide

C14H12BrF3N4O4 — CID 19551947

IUPAC3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CCC(=O)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C14H12BrF3N4O4/c1-7-12(15)13(14(16,17)18)20-21(7)5-4-11(24)19-9-3-2-8(22(25)26)6-10(9)23/h2-3,6,23H,4-5H2,1H3,(H,19,24)
InChIKeyAIZZXLDYTXLEOJ-UHFFFAOYSA-N
MW437.17 g/mol
LogP3.62
Rot. Bonds5

About 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide (PubChem CID 19551947) has the molecular formula C14H12BrF3N4O4 and a molecular weight of 437.17 g/mol. Its IUPAC name is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide
PubChem CID19551947
Molecular FormulaC14H12BrF3N4O4
Molecular Weight437.17 g/mol
Exact Mass436.00
IUPAC Name3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CCC(=O)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C14H12BrF3N4O4/c1-7-12(15)13(14(16,17)18)20-21(7)5-4-11(24)19-9-3-2-8(22(25)26)6-10(9)23/h2-3,6,23H,4-5H2,1H3,(H,19,24)
InChIKeyAIZZXLDYTXLEOJ-UHFFFAOYSA-N
XLogP3.62
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.17
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide?
The IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide (CID 19551947) is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide.
What is the SMILES notation for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide?
The canonical SMILES for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide is Cc1c(Br)c(C(F)(F)F)nn1CCC(=O)Nc1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide?
The InChIKey is AIZZXLDYTXLEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N4O4/c1-7-12(15)13(14(16,17)18)20-21(7)5-4-11(24)19-9-3-2-8(22(25)26)6-10(9)23/h2-3,6,23H,4-5H2,1H3,(H,19,24).
What are the key properties of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide?
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide has a molecular weight of 437.17 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide is sourced from PubChem (CID 19551947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).