1-[3-(1-adamantyl)-1-methylpyrazol-5-yl]ethane-1,2-diol

C16H24N2O2 — CID 155562876

IUPAC1-[3-(1-adamantyl)-1-methylpyrazol-5-yl]ethane-1,2-diol
SMILESCn1nc(C23CC4CC(CC(C4)C2)C3)cc1C(O)CO
InChIInChI=1S/C16H24N2O2/c1-18-13(14(20)9-19)5-15(17-18)16-6-10-2-11(7-16)4-12(3-10)8-16/h5,10-12,14,19-20H,2-4,6-9H2,1H3
InChIKeyMVLYKLDLRHDWTJ-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.91
Rot. Bonds3

About 1-[3-(1-adamantyl)-1-methylpyrazol-5-yl]ethane-1,2-diol

1-[3-(1-adamantyl)-1-methylpyrazol-5-yl]ethane-1,2-diol (PubChem CID 155562876) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[3-(1-adamantyl)-1-methylpyrazol-5-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[3-(1-adamantyl)-1-methylpyrazol-5-yl]ethane-1,2-diol
PubChem CID155562876
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[3-(1-adamantyl)-1-methylpyrazol-5-yl]ethane-1,2-diol
SMILESCn1nc(C23CC4CC(CC(C4)C2)C3)cc1C(O)CO
InChIInChI=1S/C16H24N2O2/c1-18-13(14(20)9-19)5-15(17-18)16-6-10-2-11(7-16)4-12(3-10)8-16/h5,10-12,14,19-20H,2-4,6-9H2,1H3
InChIKeyMVLYKLDLRHDWTJ-UHFFFAOYSA-N
XLogP1.91
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-adamantyl)-1-methylpyrazol-5-yl]ethane-1,2-diol?
The IUPAC name of 1-[3-(1-adamantyl)-1-methylpyrazol-5-yl]ethane-1,2-diol (CID 155562876) is 1-[3-(1-adamantyl)-1-methylpyrazol-5-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[3-(1-adamantyl)-1-methylpyrazol-5-yl]ethane-1,2-diol?
The canonical SMILES for 1-[3-(1-adamantyl)-1-methylpyrazol-5-yl]ethane-1,2-diol is Cn1nc(C23CC4CC(CC(C4)C2)C3)cc1C(O)CO.
What is the InChIKey of 1-[3-(1-adamantyl)-1-methylpyrazol-5-yl]ethane-1,2-diol?
The InChIKey is MVLYKLDLRHDWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-18-13(14(20)9-19)5-15(17-18)16-6-10-2-11(7-16)4-12(3-10)8-16/h5,10-12,14,19-20H,2-4,6-9H2,1H3.
What are the key properties of 1-[3-(1-adamantyl)-1-methylpyrazol-5-yl]ethane-1,2-diol?
1-[3-(1-adamantyl)-1-methylpyrazol-5-yl]ethane-1,2-diol has a molecular weight of 276.38 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-adamantyl)-1-methylpyrazol-5-yl]ethane-1,2-diol is sourced from PubChem (CID 155562876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).