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

C19H28N4O3 — CID 19281919

IUPAC2-(1-adamantyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide
SMILESCc1nn(CCNC(=O)CC23CC4CC(CC(C4)C2)C3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H28N4O3/c1-12-18(23(25)26)13(2)22(21-12)4-3-20-17(24)11-19-8-14-5-15(9-19)7-16(6-14)10-19/h14-16H,3-11H2,1-2H3,(H,20,24)
InChIKeyWYDCUGIALRQHNE-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.13
Rot. Bonds6

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

2-(1-adamantyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide (PubChem CID 19281919) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide
PubChem CID19281919
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name2-(1-adamantyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide
SMILESCc1nn(CCNC(=O)CC23CC4CC(CC(C4)C2)C3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H28N4O3/c1-12-18(23(25)26)13(2)22(21-12)4-3-20-17(24)11-19-8-14-5-15(9-19)7-16(6-14)10-19/h14-16H,3-11H2,1-2H3,(H,20,24)
InChIKeyWYDCUGIALRQHNE-UHFFFAOYSA-N
XLogP3.13
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide (CID 19281919) is 2-(1-adamantyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide is Cc1nn(CCNC(=O)CC23CC4CC(CC(C4)C2)C3)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(1-adamantyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide?
The InChIKey is WYDCUGIALRQHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-12-18(23(25)26)13(2)22(21-12)4-3-20-17(24)11-19-8-14-5-15(9-19)7-16(6-14)10-19/h14-16H,3-11H2,1-2H3,(H,20,24).
What are the key properties of 2-(1-adamantyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide?
2-(1-adamantyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide has a molecular weight of 360.46 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide is sourced from PubChem (CID 19281919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).