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

C14H12BrF3N4O3 — CID 19550125

IUPAC3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-nitrophenyl)propanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12BrF3N4O3/c1-8-12(15)13(14(16,17)18)20-21(8)7-6-11(23)19-9-2-4-10(5-3-9)22(24)25/h2-5H,6-7H2,1H3,(H,19,23)
InChIKeyUBXHAZJMATWMHT-UHFFFAOYSA-N
MW421.17 g/mol
LogP3.91
Rot. Bonds5

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

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-nitrophenyl)propanamide (PubChem CID 19550125) has the molecular formula C14H12BrF3N4O3 and a molecular weight of 421.17 g/mol. Its IUPAC name is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-nitrophenyl)propanamide
PubChem CID19550125
Molecular FormulaC14H12BrF3N4O3
Molecular Weight421.17 g/mol
Exact Mass420.00
IUPAC Name3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-nitrophenyl)propanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12BrF3N4O3/c1-8-12(15)13(14(16,17)18)20-21(8)7-6-11(23)19-9-2-4-10(5-3-9)22(24)25/h2-5H,6-7H2,1H3,(H,19,23)
InChIKeyUBXHAZJMATWMHT-UHFFFAOYSA-N
XLogP3.91
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.17
LogP ≤ 53.91
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

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19550250
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
CID 19281774
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 19550163
N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide
CID 22208652
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide
CID 19550123
N-(4-acetamidophenyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19554099
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19554166
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19523111
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(diethylamino)phenyl]acetamide
CID 19523000
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19559932
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 19561632
4-bromo-1-methyl-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268136

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-nitrophenyl)propanamide?
The IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-nitrophenyl)propanamide (CID 19550125) is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-nitrophenyl)propanamide?
The canonical SMILES for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-nitrophenyl)propanamide is Cc1c(Br)c(C(F)(F)F)nn1CCC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-nitrophenyl)propanamide?
The InChIKey is UBXHAZJMATWMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N4O3/c1-8-12(15)13(14(16,17)18)20-21(8)7-6-11(23)19-9-2-4-10(5-3-9)22(24)25/h2-5H,6-7H2,1H3,(H,19,23).
What are the key properties of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-nitrophenyl)propanamide?
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-nitrophenyl)propanamide has a molecular weight of 421.17 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 19550125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).