4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)butanamide

C15H17BrN4O4 — CID 22427669

IUPAC4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)butanamide
SMILESCc1ccc(O)c(NC(=O)CCCn2nc([N+](=O)[O-])c(Br)c2C)c1
InChIInChI=1S/C15H17BrN4O4/c1-9-5-6-12(21)11(8-9)17-13(22)4-3-7-19-10(2)14(16)15(18-19)20(23)24/h5-6,8,21H,3-4,7H2,1-2H3,(H,17,22)
InChIKeyJXNZLTYUYSAXCH-UHFFFAOYSA-N
MW397.23 g/mol
LogP3.30
Rot. Bonds6

About 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)butanamide

4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)butanamide (PubChem CID 22427669) has the molecular formula C15H17BrN4O4 and a molecular weight of 397.23 g/mol. Its IUPAC name is 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)butanamide.

Molecular Properties

Compound Name4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)butanamide
PubChem CID22427669
Molecular FormulaC15H17BrN4O4
Molecular Weight397.23 g/mol
Exact Mass396.04
IUPAC Name4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)butanamide
SMILESCc1ccc(O)c(NC(=O)CCCn2nc([N+](=O)[O-])c(Br)c2C)c1
InChIInChI=1S/C15H17BrN4O4/c1-9-5-6-12(21)11(8-9)17-13(22)4-3-7-19-10(2)14(16)15(18-19)20(23)24/h5-6,8,21H,3-4,7H2,1-2H3,(H,17,22)
InChIKeyJXNZLTYUYSAXCH-UHFFFAOYSA-N
XLogP3.30
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 53.30
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'}

Analyze 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 1082041
N-(5-bromo-2-hydroxyphenyl)-4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 2237444
N-(5-bromo-2-hydroxyphenyl)-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 15994705
4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)butanamide
CID 16000720
N-(5-bromo-2-hydroxyphenyl)-4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanamide
CID 16002307
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(difluoromethoxy)-5-methylphenyl]acetamide
CID 19529697
N-[2-(difluoromethoxy)-5-methylphenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541854
N-(2-hydroxy-5-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 22422606
N-(2-hydroxyphenyl)-2-methyl-3-(5-methyl-3-nitro-1H-pyrazol-1-yl)propanamide
CID 4865128
N-(2-hydroxyphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521203
N-(2-methoxy-5-methylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521238
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxyphenyl)acetamide
CID 19529549

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)butanamide?
The IUPAC name of 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)butanamide (CID 22427669) is 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)butanamide.
What is the SMILES notation for 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)butanamide?
The canonical SMILES for 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)butanamide is Cc1ccc(O)c(NC(=O)CCCn2nc([N+](=O)[O-])c(Br)c2C)c1.
What is the InChIKey of 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)butanamide?
The InChIKey is JXNZLTYUYSAXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O4/c1-9-5-6-12(21)11(8-9)17-13(22)4-3-7-19-10(2)14(16)15(18-19)20(23)24/h5-6,8,21H,3-4,7H2,1-2H3,(H,17,22).
What are the key properties of 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)butanamide?
4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)butanamide has a molecular weight of 397.23 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)butanamide is sourced from PubChem (CID 22427669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).