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

C15H22N4O4 — CID 19516242

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-methoxy-4-nitropyrazol-1-yl)acetamide
SMILESCOc1nn(CC(=O)NC(C)C2CC3CCC2C3)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O4/c1-9(12-6-10-3-4-11(12)5-10)16-14(20)8-18-7-13(19(21)22)15(17-18)23-2/h7,9-12H,3-6,8H2,1-2H3,(H,16,20)
InChIKeyKYJFTHVCJIHQHW-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.74
Rot. Bonds6

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

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-methoxy-4-nitropyrazol-1-yl)acetamide (PubChem CID 19516242) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-methoxy-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-methoxy-4-nitropyrazol-1-yl)acetamide
PubChem CID19516242
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-methoxy-4-nitropyrazol-1-yl)acetamide
SMILESCOc1nn(CC(=O)NC(C)C2CC3CCC2C3)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O4/c1-9(12-6-10-3-4-11(12)5-10)16-14(20)8-18-7-13(19(21)22)15(17-18)23-2/h7,9-12H,3-6,8H2,1-2H3,(H,16,20)
InChIKeyKYJFTHVCJIHQHW-UHFFFAOYSA-N
XLogP1.74
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 6942655
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 98331108
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-methylpyrazol-1-yl)acetamide
CID 98078737
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 98220682
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 98752046
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 98752047
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide
CID 98272733
(2R)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 98331541
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 4770962
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 98219945
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methoxy-3-nitrobenzamide
CID 129376617
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2-nitroanilino)propanamide
CID 16962798

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-methoxy-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-methoxy-4-nitropyrazol-1-yl)acetamide (CID 19516242) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-methoxy-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-methoxy-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-methoxy-4-nitropyrazol-1-yl)acetamide is COc1nn(CC(=O)NC(C)C2CC3CCC2C3)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-methoxy-4-nitropyrazol-1-yl)acetamide?
The InChIKey is KYJFTHVCJIHQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-9(12-6-10-3-4-11(12)5-10)16-14(20)8-18-7-13(19(21)22)15(17-18)23-2/h7,9-12H,3-6,8H2,1-2H3,(H,16,20).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-methoxy-4-nitropyrazol-1-yl)acetamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-methoxy-4-nitropyrazol-1-yl)acetamide has a molecular weight of 322.37 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-methoxy-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19516242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).