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

C15H17BrN4O4 — CID 19564562

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)-2-methylpropanamide
SMILESCc1nn(CC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2O)c(C)c1Br
InChIInChI=1S/C15H17BrN4O4/c1-8(7-19-10(3)14(16)9(2)18-19)15(22)17-12-5-4-11(20(23)24)6-13(12)21/h4-6,8,21H,7H2,1-3H3,(H,17,22)
InChIKeySFJLOUKJAUZCGH-UHFFFAOYSA-N
MW397.23 g/mol
LogP3.15
Rot. Bonds5

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

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)-2-methylpropanamide (PubChem CID 19564562) has the molecular formula C15H17BrN4O4 and a molecular weight of 397.23 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)-2-methylpropanamide.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)-2-methylpropanamide
PubChem CID19564562
Molecular FormulaC15H17BrN4O4
Molecular Weight397.23 g/mol
Exact Mass396.04
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)-2-methylpropanamide
SMILESCc1nn(CC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2O)c(C)c1Br
InChIInChI=1S/C15H17BrN4O4/c1-8(7-19-10(3)14(16)9(2)18-19)15(22)17-12-5-4-11(20(23)24)6-13(12)21/h4-6,8,21H,7H2,1-3H3,(H,17,22)
InChIKeySFJLOUKJAUZCGH-UHFFFAOYSA-N
XLogP3.15
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 53.15
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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Related Compounds

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)-2-methylpropanamide
CID 19564529
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 19538376
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 19561632
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-chloro-5-nitrophenyl)-2-methylpropanamide
CID 19568568
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-nitrophenyl)-2-methylpropanamide
CID 4867259
N-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19564203
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(5-fluoro-2-methylphenyl)-2-methylpropanamide
CID 4865310
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-methylphenyl)-2-methylpropanamide
CID 19564210
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19480601
2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 19534179
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
CID 19562131
N-(5-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
CID 19562110

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)-2-methylpropanamide?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)-2-methylpropanamide (CID 19564562) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)-2-methylpropanamide.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)-2-methylpropanamide?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)-2-methylpropanamide is Cc1nn(CC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2O)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)-2-methylpropanamide?
The InChIKey is SFJLOUKJAUZCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O4/c1-8(7-19-10(3)14(16)9(2)18-19)15(22)17-12-5-4-11(20(23)24)6-13(12)21/h4-6,8,21H,7H2,1-3H3,(H,17,22).
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)-2-methylpropanamide?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)-2-methylpropanamide has a molecular weight of 397.23 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)-2-methylpropanamide is sourced from PubChem (CID 19564562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).