2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methylpent-1-yn-3-yl)propanamide

C13H17BrN4O3 — CID 3628349

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methylpent-1-yn-3-yl)propanamide
SMILESC#CC(C)(CC)NC(=O)C(C)n1nc([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C13H17BrN4O3/c1-6-13(5,7-2)15-12(19)9(4)17-8(3)10(14)11(16-17)18(20)21/h1,9H,7H2,2-5H3,(H,15,19)
InChIKeyLUDDUTYTPRRTAB-UHFFFAOYSA-N
MW357.21 g/mol
LogP2.34
Rot. Bonds5

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methylpent-1-yn-3-yl)propanamide

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methylpent-1-yn-3-yl)propanamide (PubChem CID 3628349) has the molecular formula C13H17BrN4O3 and a molecular weight of 357.21 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methylpent-1-yn-3-yl)propanamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methylpent-1-yn-3-yl)propanamide
PubChem CID3628349
Molecular FormulaC13H17BrN4O3
Molecular Weight357.21 g/mol
Exact Mass356.05
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methylpent-1-yn-3-yl)propanamide
SMILESC#CC(C)(CC)NC(=O)C(C)n1nc([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C13H17BrN4O3/c1-6-13(5,7-2)15-12(19)9(4)17-8(3)10(14)11(16-17)18(20)21/h1,9H,7H2,2-5H3,(H,15,19)
InChIKeyLUDDUTYTPRRTAB-UHFFFAOYSA-N
XLogP2.34
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_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
(2R)-N-(4-acetamidophenyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide
CID 1257990
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
(2R)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide
CID 1259182
(2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-cyano-4,5-diethoxyphenyl)propanamide
CID 1267241
(2R)-N-(1H-benzimidazol-2-ylmethyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide
CID 7305681
N-(3-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide
CID 4303276
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 2982218
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 19538376
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 19532491
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539255

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methylpent-1-yn-3-yl)propanamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methylpent-1-yn-3-yl)propanamide (CID 3628349) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methylpent-1-yn-3-yl)propanamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methylpent-1-yn-3-yl)propanamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methylpent-1-yn-3-yl)propanamide is C#CC(C)(CC)NC(=O)C(C)n1nc([N+](=O)[O-])c(Br)c1C.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methylpent-1-yn-3-yl)propanamide?
The InChIKey is LUDDUTYTPRRTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O3/c1-6-13(5,7-2)15-12(19)9(4)17-8(3)10(14)11(16-17)18(20)21/h1,9H,7H2,2-5H3,(H,15,19).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methylpent-1-yn-3-yl)propanamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methylpent-1-yn-3-yl)propanamide has a molecular weight of 357.21 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methylpent-1-yn-3-yl)propanamide is sourced from PubChem (CID 3628349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).