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

C14H15BrN4O4 — CID 19538376

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
SMILESCc1nn(C(C)C(=O)Nc2ccc([N+](=O)[O-])cc2O)c(C)c1Br
InChIInChI=1S/C14H15BrN4O4/c1-7-13(15)8(2)18(17-7)9(3)14(21)16-11-5-4-10(19(22)23)6-12(11)20/h4-6,9,20H,1-3H3,(H,16,21)
InChIKeyWQOQKXCAWIQONV-UHFFFAOYSA-N
MW383.20 g/mol
LogP3.08
Rot. Bonds4

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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide (PubChem CID 19538376) has the molecular formula C14H15BrN4O4 and a molecular weight of 383.20 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
PubChem CID19538376
Molecular FormulaC14H15BrN4O4
Molecular Weight383.20 g/mol
Exact Mass382.03
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
SMILESCc1nn(C(C)C(=O)Nc2ccc([N+](=O)[O-])cc2O)c(C)c1Br
InChIInChI=1S/C14H15BrN4O4/c1-7-13(15)8(2)18(17-7)9(3)14(21)16-11-5-4-10(19(22)23)6-12(11)20/h4-6,9,20H,1-3H3,(H,16,21)
InChIKeyWQOQKXCAWIQONV-UHFFFAOYSA-N
XLogP3.08
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 53.08
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-hydroxy-4-nitrophenyl)-2-methylpropanamide
CID 19564562
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 19532473
2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 19534179
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 19561632
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19480601
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)-2-methylpropanamide
CID 19564529
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-ethylphenyl)propanamide
CID 2980658
(2R)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-ethylphenyl)propanamide
CID 7366781
(2S)-2-bromo-N-(2-hydroxy-4-nitrophenyl)butanamide
CID 52904928
(2R)-N-(4-acetamidophenyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide
CID 1257990
N-[(2-hydroxy-4-nitrophenyl)carbamoyl]-2-methylpropanamide
CID 70210043
N-(2-hydroxy-5-nitrophenyl)-2-(3-methylpyrazol-1-yl)propanamide
CID 19537149

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide (CID 19538376) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide is Cc1nn(C(C)C(=O)Nc2ccc([N+](=O)[O-])cc2O)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide?
The InChIKey is WQOQKXCAWIQONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O4/c1-7-13(15)8(2)18(17-7)9(3)14(21)16-11-5-4-10(19(22)23)6-12(11)20/h4-6,9,20H,1-3H3,(H,16,21).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide has a molecular weight of 383.20 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide is sourced from PubChem (CID 19538376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).