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

C14H12BrF3N4O4 — CID 19532687

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)propanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1C(C)C(=O)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C14H12BrF3N4O4/c1-6-11(15)12(14(16,17)18)20-21(6)7(2)13(24)19-9-5-8(22(25)26)3-4-10(9)23/h3-5,7,23H,1-2H3,(H,19,24)
InChIKeyRKWYLNWCYRLLQH-UHFFFAOYSA-N
MW437.17 g/mol
LogP3.79
Rot. Bonds4

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

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)propanamide (PubChem CID 19532687) has the molecular formula C14H12BrF3N4O4 and a molecular weight of 437.17 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)propanamide
PubChem CID19532687
Molecular FormulaC14H12BrF3N4O4
Molecular Weight437.17 g/mol
Exact Mass436.00
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)propanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1C(C)C(=O)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C14H12BrF3N4O4/c1-6-11(15)12(14(16,17)18)20-21(6)7(2)13(24)19-9-5-8(22(25)26)3-4-10(9)23/h3-5,7,23H,1-2H3,(H,19,24)
InChIKeyRKWYLNWCYRLLQH-UHFFFAOYSA-N
XLogP3.79
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.17
LogP ≤ 53.79
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 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)propanamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)propanamide (CID 19532687) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)propanamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)propanamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)propanamide is Cc1c(Br)c(C(F)(F)F)nn1C(C)C(=O)Nc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)propanamide?
The InChIKey is RKWYLNWCYRLLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N4O4/c1-6-11(15)12(14(16,17)18)20-21(6)7(2)13(24)19-9-5-8(22(25)26)3-4-10(9)23/h3-5,7,23H,1-2H3,(H,19,24).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)propanamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)propanamide has a molecular weight of 437.17 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 19532687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).