N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide

C21H27N7O5 — CID 19283136

IUPACN-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2
InChIInChI=1S/C21H27N7O5/c1-14-4-18(28(32)33)24-25(14)3-2-22-19(29)10-20-6-15-5-16(7-20)9-21(8-15,13-20)26-12-17(11-23-26)27(30)31/h4,11-12,15-16H,2-3,5-10,13H2,1H3,(H,22,29)
InChIKeyRDVRQGOKBSTBHH-UHFFFAOYSA-N
MW457.49 g/mol
LogP2.71
Rot. Bonds8

About N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide

N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide (PubChem CID 19283136) has the molecular formula C21H27N7O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide.

Molecular Properties

Compound NameN-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
PubChem CID19283136
Molecular FormulaC21H27N7O5
Molecular Weight457.49 g/mol
Exact Mass457.21
IUPAC NameN-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2
InChIInChI=1S/C21H27N7O5/c1-14-4-18(28(32)33)24-25(14)3-2-22-19(29)10-20-6-15-5-16(7-20)9-21(8-15,13-20)26-12-17(11-23-26)27(30)31/h4,11-12,15-16H,2-3,5-10,13H2,1H3,(H,22,29)
InChIKeyRDVRQGOKBSTBHH-UHFFFAOYSA-N
XLogP2.71
TPSA151.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19295706
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19295707
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19297808
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19297809
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19326028
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19340775
N-[1-(1-Adamantyl)-1H-pyrazol-3-YL]-3-(5-methyl-4-nitro-1H-pyrazol-1-YL)propanamide
CID 4772804
N-[1-(1-Adamantyl)-1H-pyrazol-3-YL]-3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-YL)propanamide
CID 4772861
3,5-dimethyl-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide
CID 4776536
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide
CID 19282035
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19282036
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide
CID 19282037

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The IUPAC name of N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide (CID 19283136) is N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide.
What is the SMILES notation for N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The canonical SMILES for N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide is Cc1cc([N+](=O)[O-])nn1CCNC(=O)CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2.
What is the InChIKey of N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The InChIKey is RDVRQGOKBSTBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O5/c1-14-4-18(28(32)33)24-25(14)3-2-22-19(29)10-20-6-15-5-16(7-20)9-21(8-15,13-20)26-12-17(11-23-26)27(30)31/h4,11-12,15-16H,2-3,5-10,13H2,1H3,(H,22,29).
What are the key properties of N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide has a molecular weight of 457.49 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide is sourced from PubChem (CID 19283136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).