1-(1-adamantyl)-3-nitropyrazole

C13H17N3O2 — CID 4187179

IUPAC1-(1-adamantyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1ccn(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C13H17N3O2/c17-16(18)12-1-2-15(14-12)13-6-9-3-10(7-13)5-11(4-9)8-13/h1-2,9-11H,3-8H2
InChIKeyPSGTVWNXBXVRGO-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.72
Rot. Bonds2

About 1-(1-adamantyl)-3-nitropyrazole

1-(1-adamantyl)-3-nitropyrazole (PubChem CID 4187179) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-nitropyrazole.

Molecular Properties

Compound Name1-(1-adamantyl)-3-nitropyrazole
PubChem CID4187179
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-(1-adamantyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1ccn(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C13H17N3O2/c17-16(18)12-1-2-15(14-12)13-6-9-3-10(7-13)5-11(4-9)8-13/h1-2,9-11H,3-8H2
InChIKeyPSGTVWNXBXVRGO-UHFFFAOYSA-N
XLogP2.72
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(1-adamantyl)-3-nitropyrazole?
The IUPAC name of 1-(1-adamantyl)-3-nitropyrazole (CID 4187179) is 1-(1-adamantyl)-3-nitropyrazole.
What is the SMILES notation for 1-(1-adamantyl)-3-nitropyrazole?
The canonical SMILES for 1-(1-adamantyl)-3-nitropyrazole is O=[N+]([O-])c1ccn(C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 1-(1-adamantyl)-3-nitropyrazole?
The InChIKey is PSGTVWNXBXVRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c17-16(18)12-1-2-15(14-12)13-6-9-3-10(7-13)5-11(4-9)8-13/h1-2,9-11H,3-8H2.
What are the key properties of 1-(1-adamantyl)-3-nitropyrazole?
1-(1-adamantyl)-3-nitropyrazole has a molecular weight of 247.30 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-nitropyrazole is sourced from PubChem (CID 4187179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).