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

C17H26N4O3 — CID 19568243

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1CC(C)C(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C17H26N4O3/c1-10(9-20-11(2)6-16(19-20)21(23)24)17(22)18-12(3)15-8-13-4-5-14(15)7-13/h6,10,12-15H,4-5,7-9H2,1-3H3,(H,18,22)
InChIKeyNDIQLRRTTHNXAV-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.68
Rot. Bonds6

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

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 19568243) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID19568243
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1CC(C)C(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C17H26N4O3/c1-10(9-20-11(2)6-16(19-20)21(23)24)17(22)18-12(3)15-8-13-4-5-14(15)7-13/h6,10,12-15H,4-5,7-9H2,1-3H3,(H,18,22)
InChIKeyNDIQLRRTTHNXAV-UHFFFAOYSA-N
XLogP2.68
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.68
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

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19566431
(2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]propanamide
CID 124763019
N-cycloheptyl-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 4774730
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283212
(2R)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 98331541
(2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 124828573
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-[(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-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279628
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 98331108
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 4770962
(2R)-N-(3-hydroxyphenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 51390828

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 19568243) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1cc([N+](=O)[O-])nn1CC(C)C(=O)NC(C)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is NDIQLRRTTHNXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-10(9-20-11(2)6-16(19-20)21(23)24)17(22)18-12(3)15-8-13-4-5-14(15)7-13/h6,10,12-15H,4-5,7-9H2,1-3H3,(H,18,22).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 334.42 g/mol, XLogP of 2.68, 6 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-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19568243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).