1-[(1S,5R)-8-hydroxy-8-bicyclo[3.2.1]octanyl]-2-(1-methylpyrazol-4-yl)ethane-1,2-diol

C14H22N2O3 — CID 166736155

IUPAC1-[(1S,5R)-8-hydroxy-8-bicyclo[3.2.1]octanyl]-2-(1-methylpyrazol-4-yl)ethane-1,2-diol
SMILESCn1cc(C(O)C(O)C2(O)[C@@H]3CCC[C@H]2CC3)cn1
InChIInChI=1S/C14H22N2O3/c1-16-8-9(7-15-16)12(17)13(18)14(19)10-3-2-4-11(14)6-5-10/h7-8,10-13,17-19H,2-6H2,1H3/t10-,11+,12?,13?,14?
InChIKeySYPHMKLNLGJSOS-BTSKDQLBSA-N
MW266.34 g/mol
LogP0.76
Rot. Bonds3

About 1-[(1S,5R)-8-hydroxy-8-bicyclo[3.2.1]octanyl]-2-(1-methylpyrazol-4-yl)ethane-1,2-diol

1-[(1S,5R)-8-hydroxy-8-bicyclo[3.2.1]octanyl]-2-(1-methylpyrazol-4-yl)ethane-1,2-diol (PubChem CID 166736155) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[(1S,5R)-8-hydroxy-8-bicyclo[3.2.1]octanyl]-2-(1-methylpyrazol-4-yl)ethane-1,2-diol.

Molecular Properties

Compound Name1-[(1S,5R)-8-hydroxy-8-bicyclo[3.2.1]octanyl]-2-(1-methylpyrazol-4-yl)ethane-1,2-diol
PubChem CID166736155
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name1-[(1S,5R)-8-hydroxy-8-bicyclo[3.2.1]octanyl]-2-(1-methylpyrazol-4-yl)ethane-1,2-diol
SMILESCn1cc(C(O)C(O)C2(O)[C@@H]3CCC[C@H]2CC3)cn1
InChIInChI=1S/C14H22N2O3/c1-16-8-9(7-15-16)12(17)13(18)14(19)10-3-2-4-11(14)6-5-10/h7-8,10-13,17-19H,2-6H2,1H3/t10-,11+,12?,13?,14?
InChIKeySYPHMKLNLGJSOS-BTSKDQLBSA-N
XLogP0.76
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-8-hydroxy-8-bicyclo[3.2.1]octanyl]-2-(1-methylpyrazol-4-yl)ethane-1,2-diol?
The IUPAC name of 1-[(1S,5R)-8-hydroxy-8-bicyclo[3.2.1]octanyl]-2-(1-methylpyrazol-4-yl)ethane-1,2-diol (CID 166736155) is 1-[(1S,5R)-8-hydroxy-8-bicyclo[3.2.1]octanyl]-2-(1-methylpyrazol-4-yl)ethane-1,2-diol.
What is the SMILES notation for 1-[(1S,5R)-8-hydroxy-8-bicyclo[3.2.1]octanyl]-2-(1-methylpyrazol-4-yl)ethane-1,2-diol?
The canonical SMILES for 1-[(1S,5R)-8-hydroxy-8-bicyclo[3.2.1]octanyl]-2-(1-methylpyrazol-4-yl)ethane-1,2-diol is Cn1cc(C(O)C(O)C2(O)[C@@H]3CCC[C@H]2CC3)cn1.
What is the InChIKey of 1-[(1S,5R)-8-hydroxy-8-bicyclo[3.2.1]octanyl]-2-(1-methylpyrazol-4-yl)ethane-1,2-diol?
The InChIKey is SYPHMKLNLGJSOS-BTSKDQLBSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-16-8-9(7-15-16)12(17)13(18)14(19)10-3-2-4-11(14)6-5-10/h7-8,10-13,17-19H,2-6H2,1H3/t10-,11+,12?,13?,14?.
What are the key properties of 1-[(1S,5R)-8-hydroxy-8-bicyclo[3.2.1]octanyl]-2-(1-methylpyrazol-4-yl)ethane-1,2-diol?
1-[(1S,5R)-8-hydroxy-8-bicyclo[3.2.1]octanyl]-2-(1-methylpyrazol-4-yl)ethane-1,2-diol has a molecular weight of 266.34 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-8-hydroxy-8-bicyclo[3.2.1]octanyl]-2-(1-methylpyrazol-4-yl)ethane-1,2-diol is sourced from PubChem (CID 166736155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).