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

C22H29N7O5 — CID 19282036

IUPACN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
SMILESCc1nn(CCNC(=O)CC23CC4CC(C2)CC(n2cc([N+](=O)[O-])cn2)(C4)C3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C22H29N7O5/c1-14-20(29(33)34)15(2)26(25-14)4-3-23-19(30)10-21-6-16-5-17(7-21)9-22(8-16,13-21)27-12-18(11-24-27)28(31)32/h11-12,16-17H,3-10,13H2,1-2H3,(H,23,30)
InChIKeyQBOZRAJEEMJEMM-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.01
Rot. Bonds8

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

N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide (PubChem CID 19282036) has the molecular formula C22H29N7O5 and a molecular weight of 471.52 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
PubChem CID19282036
Molecular FormulaC22H29N7O5
Molecular Weight471.52 g/mol
Exact Mass471.22
IUPAC NameN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
SMILESCc1nn(CCNC(=O)CC23CC4CC(C2)CC(n2cc([N+](=O)[O-])cn2)(C4)C3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C22H29N7O5/c1-14-20(29(33)34)15(2)26(25-14)4-3-23-19(30)10-21-6-16-5-17(7-21)9-22(8-16,13-21)27-12-18(11-24-27)28(31)32/h11-12,16-17H,3-10,13H2,1-2H3,(H,23,30)
InChIKeyQBOZRAJEEMJEMM-UHFFFAOYSA-N
XLogP3.01
TPSA151.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.01
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'}

Analyze N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The IUPAC name of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide (CID 19282036) is N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The canonical SMILES for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide is Cc1nn(CCNC(=O)CC23CC4CC(C2)CC(n2cc([N+](=O)[O-])cn2)(C4)C3)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The InChIKey is QBOZRAJEEMJEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O5/c1-14-20(29(33)34)15(2)26(25-14)4-3-23-19(30)10-21-6-16-5-17(7-21)9-22(8-16,13-21)27-12-18(11-24-27)28(31)32/h11-12,16-17H,3-10,13H2,1-2H3,(H,23,30).
What are the key properties of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide has a molecular weight of 471.52 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide is sourced from PubChem (CID 19282036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).