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

C15H21ClN4O3 — CID 3999809

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C15H21ClN4O3/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)
InChIKeyVVBYKTPVKNNWLX-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.69
Rot. Bonds5

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

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 3999809) has the molecular formula C15H21ClN4O3 and a molecular weight of 340.81 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID3999809
Molecular FormulaC15H21ClN4O3
Molecular Weight340.81 g/mol
Exact Mass340.13
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C15H21ClN4O3/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)
InChIKeyVVBYKTPVKNNWLX-UHFFFAOYSA-N
XLogP2.69
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.69
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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Related Compounds

2-(4-Chloro-5-methyl-3-nitro-pyrazol-1-yl)-N-cyclohexyl-acetamide
CID 824587
N-(1-adamantyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 4170796
N-(bicyclo[2.2.1]hept-2-ylethyl)-2-(4-bromo-5-methyl-3-nitropyrazolyl)acetamid e
CID 4304277
N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 1220671
N-(1-adamantylmethyl)-2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 4916181
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 6920747
1-[4-(1-Adamantyl)piperazin-4-ium-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone
CID 7319199
2-(2-bicyclo[2.2.1]heptanyl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide
CID 19283159
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521271
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cyclopentylacetamide
CID 19529272
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-hexylacetamide
CID 19529283
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cycloheptylacetamide
CID 19529286

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide (CID 3999809) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide is Cc1c(Cl)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-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is VVBYKTPVKNNWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O3/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-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 340.81 g/mol, XLogP of 2.69, 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-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 3999809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).