3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-nitrophenyl)-2-methylpropanamide

C15H16BrFN4O3 — CID 4867259

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-nitrophenyl)-2-methylpropanamide
SMILESCc1nn(CC(C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c(C)c1Br
InChIInChI=1S/C15H16BrFN4O3/c1-8(7-20-10(3)14(16)9(2)19-20)15(22)18-11-4-5-12(17)13(6-11)21(23)24/h4-6,8H,7H2,1-3H3,(H,18,22)
InChIKeyUXPWBMUBILDWMD-UHFFFAOYSA-N
MW399.22 g/mol
LogP3.58
Rot. Bonds5

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-nitrophenyl)-2-methylpropanamide

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-nitrophenyl)-2-methylpropanamide (PubChem CID 4867259) has the molecular formula C15H16BrFN4O3 and a molecular weight of 399.22 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-nitrophenyl)-2-methylpropanamide.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-nitrophenyl)-2-methylpropanamide
PubChem CID4867259
Molecular FormulaC15H16BrFN4O3
Molecular Weight399.22 g/mol
Exact Mass398.04
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-nitrophenyl)-2-methylpropanamide
SMILESCc1nn(CC(C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c(C)c1Br
InChIInChI=1S/C15H16BrFN4O3/c1-8(7-20-10(3)14(16)9(2)19-20)15(22)18-11-4-5-12(17)13(6-11)21(23)24/h4-6,8H,7H2,1-3H3,(H,18,22)
InChIKeyUXPWBMUBILDWMD-UHFFFAOYSA-N
XLogP3.58
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.22
LogP ≤ 53.58
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-3,5-dimethylpyrazol-1-yl)-N-(3-chloro-4-fluorophenyl)-2-methylpropanamide
CID 4865030
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)-2-methylpropanamide
CID 19564562
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-3,5-dinitrophenyl)propanamide
CID 19562274
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(diethylamino)phenyl]-2-methylpropanamide
CID 19564213
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)-2-methylpropanamide
CID 19564529
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide
CID 19564331
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-methylphenyl)-2-methylpropanamide
CID 19564210
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(5-fluoro-2-methylphenyl)-2-methylpropanamide
CID 4865310
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)-2-methylpropanamide
CID 19584563
(2S)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,2-dimethylpropanamide
CID 39854755
(2S)-2-amino-N-(4-fluoro-3-nitrophenyl)propanamide
CID 61145688
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562518

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-nitrophenyl)-2-methylpropanamide?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-nitrophenyl)-2-methylpropanamide (CID 4867259) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-nitrophenyl)-2-methylpropanamide.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-nitrophenyl)-2-methylpropanamide?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-nitrophenyl)-2-methylpropanamide is Cc1nn(CC(C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-nitrophenyl)-2-methylpropanamide?
The InChIKey is UXPWBMUBILDWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN4O3/c1-8(7-20-10(3)14(16)9(2)19-20)15(22)18-11-4-5-12(17)13(6-11)21(23)24/h4-6,8H,7H2,1-3H3,(H,18,22).
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-nitrophenyl)-2-methylpropanamide?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-nitrophenyl)-2-methylpropanamide has a molecular weight of 399.22 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-nitrophenyl)-2-methylpropanamide is sourced from PubChem (CID 4867259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).