5-(1-adamantyl)-1H-pyrazole

C13H18N2 — CID 503298

IUPAC5-(1-adamantyl)-1H-pyrazole
SMILESc1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1
InChIInChI=1S/C13H18N2/c1-2-14-15-12(1)13-6-9-3-10(7-13)5-11(4-9)8-13/h1-2,9-11H,3-8H2,(H,14,15)
InChIKeyCJQOKFFIQAHIGI-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.88
Rot. Bonds1

About 5-(1-adamantyl)-1H-pyrazole

5-(1-adamantyl)-1H-pyrazole (PubChem CID 503298) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 5-(1-adamantyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(1-adamantyl)-1H-pyrazole
PubChem CID503298
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name5-(1-adamantyl)-1H-pyrazole
SMILESc1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1
InChIInChI=1S/C13H18N2/c1-2-14-15-12(1)13-6-9-3-10(7-13)5-11(4-9)8-13/h1-2,9-11H,3-8H2,(H,14,15)
InChIKeyCJQOKFFIQAHIGI-UHFFFAOYSA-N
XLogP2.88
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-1H-pyrazole?
The IUPAC name of 5-(1-adamantyl)-1H-pyrazole (CID 503298) is 5-(1-adamantyl)-1H-pyrazole.
What is the SMILES notation for 5-(1-adamantyl)-1H-pyrazole?
The canonical SMILES for 5-(1-adamantyl)-1H-pyrazole is c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1.
What is the InChIKey of 5-(1-adamantyl)-1H-pyrazole?
The InChIKey is CJQOKFFIQAHIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-2-14-15-12(1)13-6-9-3-10(7-13)5-11(4-9)8-13/h1-2,9-11H,3-8H2,(H,14,15).
What are the key properties of 5-(1-adamantyl)-1H-pyrazole?
5-(1-adamantyl)-1H-pyrazole has a molecular weight of 202.30 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-1H-pyrazole is sourced from PubChem (CID 503298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).