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

C13H17BrN6O3 — CID 19460342

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCCn1ncc(Br)c1CN(C)C(=O)Cn1ncc([N+](=O)[O-])c1C
InChIInChI=1S/C13H17BrN6O3/c1-4-18-12(10(14)5-15-18)7-17(3)13(21)8-19-9(2)11(6-16-19)20(22)23/h5-6H,4,7-8H2,1-3H3
InChIKeyPVJZABHXAKXXRS-UHFFFAOYSA-N
MW385.22 g/mol
LogP1.74
Rot. Bonds6

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

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 19460342) 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]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
PubChem CID19460342
Molecular FormulaC13H17BrN6O3
Molecular Weight385.22 g/mol
Exact Mass384.05
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCCn1ncc(Br)c1CN(C)C(=O)Cn1ncc([N+](=O)[O-])c1C
InChIInChI=1S/C13H17BrN6O3/c1-4-18-12(10(14)5-15-18)7-17(3)13(21)8-19-9(2)11(6-16-19)20(22)23/h5-6H,4,7-8H2,1-3H3
InChIKeyPVJZABHXAKXXRS-UHFFFAOYSA-N
XLogP1.74
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 51.74
H-Bond Donors ≤ 50
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-bromo-1-ethylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 19458650
2-(4-bromo-5-methylpyrazol-1-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylacetamide
CID 19575088
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19460439
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539255
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-5-carboxamide
CID 19507703
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-ethyl-N-methylbenzamide
CID 19460410
2-(4-bromo-5-methylpyrazol-1-yl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 19531074
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 19458387
tert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate
CID 169448587
1-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitropyrazole-5-carboxamide
CID 19575550
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2,4-trimethylbenzamide
CID 19460411
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19470180

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)acetamide (CID 19460342) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)acetamide is CCn1ncc(Br)c1CN(C)C(=O)Cn1ncc([N+](=O)[O-])c1C.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is PVJZABHXAKXXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN6O3/c1-4-18-12(10(14)5-15-18)7-17(3)13(21)8-19-9(2)11(6-16-19)20(22)23/h5-6H,4,7-8H2,1-3H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)acetamide?
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 385.22 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 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]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19460342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).