(2R)-N-(4-acetamidophenyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide

C15H16BrN5O4 — CID 1257990

IUPAC(2R)-N-(4-acetamidophenyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)n2nc([N+](=O)[O-])c(Br)c2C)cc1
InChIInChI=1S/C15H16BrN5O4/c1-8-13(16)14(21(24)25)19-20(8)9(2)15(23)18-12-6-4-11(5-7-12)17-10(3)22/h4-7,9H,1-3H3,(H,17,22)(H,18,23)/t9-/m1/s1
InChIKeyRRFVBFAOEFXWHG-SECBINFHSA-N
MW410.23 g/mol
LogP3.02
Rot. Bonds5

About (2R)-N-(4-acetamidophenyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide

(2R)-N-(4-acetamidophenyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 1257990) has the molecular formula C15H16BrN5O4 and a molecular weight of 410.23 g/mol. Its IUPAC name is (2R)-N-(4-acetamidophenyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(4-acetamidophenyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID1257990
Molecular FormulaC15H16BrN5O4
Molecular Weight410.23 g/mol
Exact Mass409.04
IUPAC Name(2R)-N-(4-acetamidophenyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)n2nc([N+](=O)[O-])c(Br)c2C)cc1
InChIInChI=1S/C15H16BrN5O4/c1-8-13(16)14(21(24)25)19-20(8)9(2)15(23)18-12-6-4-11(5-7-12)17-10(3)22/h4-7,9H,1-3H3,(H,17,22)(H,18,23)/t9-/m1/s1
InChIKeyRRFVBFAOEFXWHG-SECBINFHSA-N
XLogP3.02
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propan-2-ylpropanamide
CID 2980840
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
N-(4-aminophenyl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
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(2R)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide
CID 1259182
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methylpent-1-yn-3-yl)propanamide
CID 3628349
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 19538376
(2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-cyano-4,5-diethoxyphenyl)propanamide
CID 1267241
(2R)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpropanamide
CID 35529151
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 19538080
(2R)-N-(1H-benzimidazol-2-ylmethyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide
CID 7305681
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-acetamidophenyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of (2R)-N-(4-acetamidophenyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide (CID 1257990) is (2R)-N-(4-acetamidophenyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for (2R)-N-(4-acetamidophenyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for (2R)-N-(4-acetamidophenyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide is CC(=O)Nc1ccc(NC(=O)[C@@H](C)n2nc([N+](=O)[O-])c(Br)c2C)cc1.
What is the InChIKey of (2R)-N-(4-acetamidophenyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is RRFVBFAOEFXWHG-SECBINFHSA-N. The full InChI is InChI=1S/C15H16BrN5O4/c1-8-13(16)14(21(24)25)19-20(8)9(2)15(23)18-12-6-4-11(5-7-12)17-10(3)22/h4-7,9H,1-3H3,(H,17,22)(H,18,23)/t9-/m1/s1.
What are the key properties of (2R)-N-(4-acetamidophenyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide?
(2R)-N-(4-acetamidophenyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 410.23 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-acetamidophenyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 1257990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).