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

C14H15BrN4O4 — CID 19561632

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
SMILESCc1nn(CCC(=O)Nc2ccc([N+](=O)[O-])cc2O)c(C)c1Br
InChIInChI=1S/C14H15BrN4O4/c1-8-14(15)9(2)18(17-8)6-5-13(21)16-11-4-3-10(19(22)23)7-12(11)20/h3-4,7,20H,5-6H2,1-2H3,(H,16,21)
InChIKeyRGQFCQDGRUZLGB-UHFFFAOYSA-N
MW383.20 g/mol
LogP2.91
Rot. Bonds5

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

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide (PubChem CID 19561632) has the molecular formula C14H15BrN4O4 and a molecular weight of 383.20 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
PubChem CID19561632
Molecular FormulaC14H15BrN4O4
Molecular Weight383.20 g/mol
Exact Mass382.03
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
SMILESCc1nn(CCC(=O)Nc2ccc([N+](=O)[O-])cc2O)c(C)c1Br
InChIInChI=1S/C14H15BrN4O4/c1-8-14(15)9(2)18(17-8)6-5-13(21)16-11-4-3-10(19(22)23)7-12(11)20/h3-4,7,20H,5-6H2,1-2H3,(H,16,21)
InChIKeyRGQFCQDGRUZLGB-UHFFFAOYSA-N
XLogP2.91
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 52.91
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
N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 167904761
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 19538376
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19480601
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19559932
3-(4-bromo-3-methylpyrazol-1-yl)-N-(2-hydroxy-5-nitrophenyl)propanamide
CID 19565789
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2,6-dichlorophenyl)propanamide
CID 19559871
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-nitrophenyl)propanamide
CID 19550125
N-(3-amino-2-methylphenyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
CID 62129891
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-phenylpropanamide
CID 19559927
N-(5-amino-2-fluorophenyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
CID 62128370
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)-2-methylpropanamide
CID 19564529

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide (CID 19561632) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide is Cc1nn(CCC(=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)propanamide?
The InChIKey is RGQFCQDGRUZLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O4/c1-8-14(15)9(2)18(17-8)6-5-13(21)16-11-4-3-10(19(22)23)7-12(11)20/h3-4,7,20H,5-6H2,1-2H3,(H,16,21).
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide has a molecular weight of 383.20 g/mol, XLogP of 2.91, 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)propanamide is sourced from PubChem (CID 19561632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).