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

C15H14BrF3N4O3 — CID 19532473

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(C)n1nc(C(F)(F)F)c(Br)c1C
InChIInChI=1S/C15H14BrF3N4O3/c1-7-6-10(23(25)26)4-5-11(7)20-14(24)9(3)22-8(2)12(16)13(21-22)15(17,18)19/h4-6,9H,1-3H3,(H,20,24)
InChIKeyLGUJGRYZVCTXJL-UHFFFAOYSA-N
MW435.20 g/mol
LogP4.39
Rot. Bonds4

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

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide (PubChem CID 19532473) has the molecular formula C15H14BrF3N4O3 and a molecular weight of 435.20 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
PubChem CID19532473
Molecular FormulaC15H14BrF3N4O3
Molecular Weight435.20 g/mol
Exact Mass434.02
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(C)n1nc(C(F)(F)F)c(Br)c1C
InChIInChI=1S/C15H14BrF3N4O3/c1-7-6-10(23(25)26)4-5-11(7)20-14(24)9(3)22-8(2)12(16)13(21-22)15(17,18)19/h4-6,9H,1-3H3,(H,20,24)
InChIKeyLGUJGRYZVCTXJL-UHFFFAOYSA-N
XLogP4.39
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.20
LogP ≤ 54.39
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 19532771
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 19532491
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-cyano-4-nitrophenyl)propanamide
CID 19532052
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 19538376
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-fluoro-5-methylphenyl)propanamide
CID 19532486
N-(2-methyl-4-nitrophenyl)-2-(5-methylpyrazol-1-yl)propanamide
CID 19537233
(2R)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpropanamide
CID 35529151
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2-pyridinyl)propanamide
CID 45154060
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-nitrophenyl)propanamide
CID 19531941
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 19532404
4-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide
CID 4770975
(2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide
CID 79011732

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide (CID 19532473) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)C(C)n1nc(C(F)(F)F)c(Br)c1C.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide?
The InChIKey is LGUJGRYZVCTXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF3N4O3/c1-7-6-10(23(25)26)4-5-11(7)20-14(24)9(3)22-8(2)12(16)13(21-22)15(17,18)19/h4-6,9H,1-3H3,(H,20,24).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide has a molecular weight of 435.20 g/mol, XLogP of 4.39, 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-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide is sourced from PubChem (CID 19532473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).