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

C15H22N4O3 — CID 19521271

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C15H22N4O3/c1-9-5-14(19(21)22)17-18(9)8-15(20)16-10(2)13-7-11-3-4-12(13)6-11/h5,10-13H,3-4,6-8H2,1-2H3,(H,16,20)
InChIKeyKBFMUPGZNRIGBX-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.04
Rot. Bonds5

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

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 19521271) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID19521271
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C15H22N4O3/c1-9-5-14(19(21)22)17-18(9)8-15(20)16-10(2)13-7-11-3-4-12(13)6-11/h5,10-13H,3-4,6-8H2,1-2H3,(H,16,20)
InChIKeyKBFMUPGZNRIGBX-UHFFFAOYSA-N
XLogP2.04
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.04
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-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (CID 19521271) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is Cc1cc([N+](=O)[O-])nn1CC(=O)NC(C)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is KBFMUPGZNRIGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-9-5-14(19(21)22)17-18(9)8-15(20)16-10(2)13-7-11-3-4-12(13)6-11/h5,10-13H,3-4,6-8H2,1-2H3,(H,16,20).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 306.37 g/mol, XLogP of 2.04, 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-(5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19521271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).