N-(2-adamantyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

C16H22N4O3 — CID 19521276

IUPACN-(2-adamantyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H22N4O3/c1-9-2-14(20(22)23)18-19(9)8-15(21)17-16-12-4-10-3-11(6-12)7-13(16)5-10/h2,10-13,16H,3-8H2,1H3,(H,17,21)
InChIKeyHPDIAXPNLZOQLI-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.04
Rot. Bonds4

About N-(2-adamantyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

N-(2-adamantyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 19521276) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is N-(2-adamantyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID19521276
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC NameN-(2-adamantyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H22N4O3/c1-9-2-14(20(22)23)18-19(9)8-15(21)17-16-12-4-10-3-11(6-12)7-13(16)5-10/h2,10-13,16H,3-8H2,1H3,(H,17,21)
InChIKeyHPDIAXPNLZOQLI-UHFFFAOYSA-N
XLogP2.04
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.04
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-Cyclohexyl-2-(5-methyl-3-nitro-pyrazol-1-yl)-acetamide
CID 749619
N-(1-adamantyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 4170796
N-(1-adamantylmethyl)-2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 3345670
N-cycloheptyl-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 1510006
N-[2-(1-adamantyl)ethyl]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 5306182
N-adamantanyl-2-(4-bromo-5-methyl-3-nitropyrazolyl)acetamide
CID 4029914
N-(2-Adamantyl)-2-methyl-3-(5-methyl-3-nitro-1H-pyrazol-1-YL)propanamide
CID 4775195
3,5-dimethyl-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide
CID 4776536
N-(1-adamantylmethyl)-2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 4916181
2-(1-adamantyl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide
CID 19283022
N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide
CID 19283281
1-(1-Adamantyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea
CID 19283631

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(2-adamantyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (CID 19521276) is N-(2-adamantyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(2-adamantyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(2-adamantyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is Cc1cc([N+](=O)[O-])nn1CC(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is HPDIAXPNLZOQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-9-2-14(20(22)23)18-19(9)8-15(21)17-16-12-4-10-3-11(6-12)7-13(16)5-10/h2,10-13,16H,3-8H2,1H3,(H,17,21).
What are the key properties of N-(2-adamantyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
N-(2-adamantyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 318.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19521276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).