N-(1-adamantylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C18H26N4O3 — CID 3560992

IUPACN-(1-adamantylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)NCC23CC4CC(CC(C4)C2)C3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H26N4O3/c1-11-17(22(24)25)12(2)21(20-11)9-16(23)19-10-18-6-13-3-14(7-18)5-15(4-13)8-18/h13-15H,3-10H2,1-2H3,(H,19,23)
InChIKeyNYKVLEODDYTYNZ-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.74
Rot. Bonds5

About N-(1-adamantylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-(1-adamantylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 3560992) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID3560992
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC NameN-(1-adamantylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)NCC23CC4CC(CC(C4)C2)C3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H26N4O3/c1-11-17(22(24)25)12(2)21(20-11)9-16(23)19-10-18-6-13-3-14(7-18)5-15(4-13)8-18/h13-15H,3-10H2,1-2H3,(H,19,23)
InChIKeyNYKVLEODDYTYNZ-UHFFFAOYSA-N
XLogP2.74
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.74
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 N-(1-adamantylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 3560992) is N-(1-adamantylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)NCC23CC4CC(CC(C4)C2)C3)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(1-adamantylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is NYKVLEODDYTYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-11-17(22(24)25)12(2)21(20-11)9-16(23)19-10-18-6-13-3-14(7-18)5-15(4-13)8-18/h13-15H,3-10H2,1-2H3,(H,19,23).
What are the key properties of N-(1-adamantylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-(1-adamantylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 346.43 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 3560992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).