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

C12H15BrN6O3 — CID 19333218

IUPACN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCCn1cc(Br)c(CNC(=O)Cn2cc([N+](=O)[O-])c(C)n2)n1
InChIInChI=1S/C12H15BrN6O3/c1-3-17-5-9(13)10(16-17)4-14-12(20)7-18-6-11(19(21)22)8(2)15-18/h5-6H,3-4,7H2,1-2H3,(H,14,20)
InChIKeyJGKKNSKUMBYWNN-UHFFFAOYSA-N
MW371.20 g/mol
LogP1.40
Rot. Bonds6

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

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 19333218) has the molecular formula C12H15BrN6O3 and a molecular weight of 371.20 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
PubChem CID19333218
Molecular FormulaC12H15BrN6O3
Molecular Weight371.20 g/mol
Exact Mass370.04
IUPAC NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCCn1cc(Br)c(CNC(=O)Cn2cc([N+](=O)[O-])c(C)n2)n1
InChIInChI=1S/C12H15BrN6O3/c1-3-17-5-9(13)10(16-17)4-14-12(20)7-18-6-11(19(21)22)8(2)15-18/h5-6H,3-4,7H2,1-2H3,(H,14,20)
InChIKeyJGKKNSKUMBYWNN-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-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19331359
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522147
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19333314
N-hexyl-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522099
N-(3-aminopropyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19621086
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19331347
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanamide
CID 19333233
2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide
CID 47061723
ethyl (E)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
CID 19522301
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,1,3-trimethyl-4-nitropyrazole-5-carboxamide
CID 19478631
2-(4-bromo-3-methylpyrazol-1-yl)-N-prop-2-enylacetamide
CID 19517100
3-methyl-1-(2-methylprop-2-enyl)-4-nitropyrazole
CID 130657515

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide (CID 19333218) is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide is CCn1cc(Br)c(CNC(=O)Cn2cc([N+](=O)[O-])c(C)n2)n1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is JGKKNSKUMBYWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN6O3/c1-3-17-5-9(13)10(16-17)4-14-12(20)7-18-6-11(19(21)22)8(2)15-18/h5-6H,3-4,7H2,1-2H3,(H,14,20).
What are the key properties of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(3-methyl-4-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-3-yl)methyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19333218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).