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

C11H13BrN6O3 — CID 19521721

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESCCn1ncc(Br)c1CNC(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H13BrN6O3/c1-2-17-9(8(12)5-14-17)6-13-11(19)7-16-4-3-10(15-16)18(20)21/h3-5H,2,6-7H2,1H3,(H,13,19)
InChIKeyNKJGATTYOKRFJF-UHFFFAOYSA-N
MW357.17 g/mol
LogP1.09
Rot. Bonds6

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

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 19521721) has the molecular formula C11H13BrN6O3 and a molecular weight of 357.17 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID19521721
Molecular FormulaC11H13BrN6O3
Molecular Weight357.17 g/mol
Exact Mass356.02
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESCCn1ncc(Br)c1CNC(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H13BrN6O3/c1-2-17-9(8(12)5-14-17)6-13-11(19)7-16-4-3-10(15-16)18(20)21/h3-5H,2,6-7H2,1H3,(H,13,19)
InChIKeyNKJGATTYOKRFJF-UHFFFAOYSA-N
XLogP1.09
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.17
LogP ≤ 51.09
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-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521433
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19529503
N-[(2-methylpyrazol-3-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521589
N-benzyl-2-(3-nitropyrazol-1-yl)acetamide
CID 841686
N-(2-ethyl-2-hydroxybutyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 65114080
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557935
N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 48506880
N-(2-hydroxy-3-methylbutyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 115744501
N-[(2R)-2-(ethylamino)propyl]-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride
CID 120652830
1-(3-nitropyrazol-1-yl)pentan-2-one
CID 62041636
N-(3-methoxypropyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521736
N-[3-(dimethylamino)propyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521579

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide (CID 19521721) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide is CCn1ncc(Br)c1CNC(=O)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is NKJGATTYOKRFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN6O3/c1-2-17-9(8(12)5-14-17)6-13-11(19)7-16-4-3-10(15-16)18(20)21/h3-5H,2,6-7H2,1H3,(H,13,19).
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide?
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 357.17 g/mol, XLogP of 1.09, 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-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19521721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).