N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide

C13H17BrN6O3 — CID 19539255

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCCn1ncc(Br)c1CNC(=O)C(C)n1ncc([N+](=O)[O-])c1C
InChIInChI=1S/C13H17BrN6O3/c1-4-18-12(10(14)5-16-18)6-15-13(21)9(3)19-8(2)11(7-17-19)20(22)23/h5,7,9H,4,6H2,1-3H3,(H,15,21)
InChIKeyIGRMAHZQONIQFY-UHFFFAOYSA-N
MW385.22 g/mol
LogP1.96
Rot. Bonds6

About N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19539255) has the molecular formula C13H17BrN6O3 and a molecular weight of 385.22 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19539255
Molecular FormulaC13H17BrN6O3
Molecular Weight385.22 g/mol
Exact Mass384.05
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCCn1ncc(Br)c1CNC(=O)C(C)n1ncc([N+](=O)[O-])c1C
InChIInChI=1S/C13H17BrN6O3/c1-4-18-12(10(14)5-16-18)6-15-13(21)9(3)19-8(2)11(7-17-19)20(22)23/h5,7,9H,4,6H2,1-3H3,(H,15,21)
InChIKeyIGRMAHZQONIQFY-UHFFFAOYSA-N
XLogP1.96
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19296913
N-[(1-ethylpyrazol-3-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539198
N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539280
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19529503
N-(3-methoxypropyl)-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539270
2-(5-methyl-4-nitropyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]propanamide
CID 19539197
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557935
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521433
2-(4-bromo-5-methylpyrazol-1-yl)-N-propylpropanamide
CID 19535452
2-(5-methyl-4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19393595
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19460342
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521721

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide (CID 19539255) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide is CCn1ncc(Br)c1CNC(=O)C(C)n1ncc([N+](=O)[O-])c1C.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is IGRMAHZQONIQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN6O3/c1-4-18-12(10(14)5-16-18)6-15-13(21)9(3)19-8(2)11(7-17-19)20(22)23/h5,7,9H,4,6H2,1-3H3,(H,15,21).
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide?
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 385.22 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19539255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).