N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

C12H15BrN6O3 — CID 19521433

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCCn1ncc(Br)c1CNC(=O)Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H15BrN6O3/c1-3-17-10(9(13)5-15-17)6-14-12(20)7-18-8(2)4-11(16-18)19(21)22/h4-5H,3,6-7H2,1-2H3,(H,14,20)
InChIKeyRAIVSJASSGNURP-UHFFFAOYSA-N
MW371.20 g/mol
LogP1.40
Rot. Bonds6

About N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 19521433) has the molecular formula C12H15BrN6O3 and a molecular weight of 371.20 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID19521433
Molecular FormulaC12H15BrN6O3
Molecular Weight371.20 g/mol
Exact Mass370.04
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCCn1ncc(Br)c1CNC(=O)Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H15BrN6O3/c1-3-17-10(9(13)5-15-17)6-14-12(20)7-18-8(2)4-11(16-18)19(21)22/h4-5H,3,6-7H2,1-2H3,(H,14,20)
InChIKeyRAIVSJASSGNURP-UHFFFAOYSA-N
XLogP1.40
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.20
LogP ≤ 51.40
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-bromo-1-ethylpyrazol-5-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521721
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19529503
2-(5-methyl-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 19521275
N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521356
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557935
N-[(3-methoxyphenyl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 5301950
methyl 4-[[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]methyl]benzoate
CID 5301199
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-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521391
ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate
CID 771926
2-(benzotriazol-1-yl)-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]acetamide
CID 19323056

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (CID 19521433) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is CCn1ncc(Br)c1CNC(=O)Cn1nc([N+](=O)[O-])cc1C.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is RAIVSJASSGNURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN6O3/c1-3-17-10(9(13)5-15-17)6-14-12(20)7-18-8(2)4-11(16-18)19(21)22/h4-5H,3,6-7H2,1-2H3,(H,14,20).
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 371.20 g/mol, XLogP of 1.40, 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-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19521433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).