N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide

C15H21BrN4O3 — CID 4304277

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C15H21BrN4O3/c1-8(12-6-10-3-4-11(12)5-10)17-13(21)7-19-9(2)14(16)15(18-19)20(22)23/h8,10-12H,3-7H2,1-2H3,(H,17,21)
InChIKeyNCPQNVUSAVGLFZ-UHFFFAOYSA-N
MW385.26 g/mol
LogP2.80
Rot. Bonds5

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 4304277) has the molecular formula C15H21BrN4O3 and a molecular weight of 385.26 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID4304277
Molecular FormulaC15H21BrN4O3
Molecular Weight385.26 g/mol
Exact Mass384.08
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C15H21BrN4O3/c1-8(12-6-10-3-4-11(12)5-10)17-13(21)7-19-9(2)14(16)15(18-19)20(22)23/h8,10-12H,3-7H2,1-2H3,(H,17,21)
InChIKeyNCPQNVUSAVGLFZ-UHFFFAOYSA-N
XLogP2.80
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide (CID 4304277) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NC(C)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is NCPQNVUSAVGLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4O3/c1-8(12-6-10-3-4-11(12)5-10)17-13(21)7-19-9(2)14(16)15(18-19)20(22)23/h8,10-12H,3-7H2,1-2H3,(H,17,21).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 385.26 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 4304277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).