2-pyrazol-1-yl-6-[[(1S,2R,3S,5R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]pyridine

C18H23N3O — CID 102352087

IUPAC2-pyrazol-1-yl-6-[[(1S,2R,3S,5R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]pyridine
SMILESC[C@H]1C[C@@H]2C[C@H]([C@@H]1Oc1cccc(-n3cccn3)n1)C2(C)C
InChIInChI=1S/C18H23N3O/c1-12-10-13-11-14(18(13,2)3)17(12)22-16-7-4-6-15(20-16)21-9-5-8-19-21/h4-9,12-14,17H,10-11H2,1-3H3/t12-,13+,14+,17+/m0/s1
InChIKeyGQGLURUSDXRKCJ-ZOMKSWQUSA-N
MW297.40 g/mol
LogP3.72
Rot. Bonds3

About 2-pyrazol-1-yl-6-[[(1S,2R,3S,5R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]pyridine

2-pyrazol-1-yl-6-[[(1S,2R,3S,5R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]pyridine (PubChem CID 102352087) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-pyrazol-1-yl-6-[[(1S,2R,3S,5R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]pyridine.

Molecular Properties

Compound Name2-pyrazol-1-yl-6-[[(1S,2R,3S,5R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]pyridine
PubChem CID102352087
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name2-pyrazol-1-yl-6-[[(1S,2R,3S,5R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]pyridine
SMILESC[C@H]1C[C@@H]2C[C@H]([C@@H]1Oc1cccc(-n3cccn3)n1)C2(C)C
InChIInChI=1S/C18H23N3O/c1-12-10-13-11-14(18(13,2)3)17(12)22-16-7-4-6-15(20-16)21-9-5-8-19-21/h4-9,12-14,17H,10-11H2,1-3H3/t12-,13+,14+,17+/m0/s1
InChIKeyGQGLURUSDXRKCJ-ZOMKSWQUSA-N
XLogP3.72
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 15956871
CID 15956871
CID 15956875
CID 15956875
CID 136555658
CID 136555658
CID 169575094
CID 169575094
CID 170746673
CID 170746673
CID 170931486
CID 170931486
CID 170931494
CID 170931494
CID 170931536
CID 170931536
CID 170931575
CID 170931575
CID 174271635
CID 174271635
CID 176625544
CID 176625544
CID 176625693
CID 176625693

Frequently Asked Questions

What is the IUPAC name of 2-pyrazol-1-yl-6-[[(1S,2R,3S,5R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]pyridine?
The IUPAC name of 2-pyrazol-1-yl-6-[[(1S,2R,3S,5R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]pyridine (CID 102352087) is 2-pyrazol-1-yl-6-[[(1S,2R,3S,5R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]pyridine.
What is the SMILES notation for 2-pyrazol-1-yl-6-[[(1S,2R,3S,5R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]pyridine?
The canonical SMILES for 2-pyrazol-1-yl-6-[[(1S,2R,3S,5R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]pyridine is C[C@H]1C[C@@H]2C[C@H]([C@@H]1Oc1cccc(-n3cccn3)n1)C2(C)C.
What is the InChIKey of 2-pyrazol-1-yl-6-[[(1S,2R,3S,5R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]pyridine?
The InChIKey is GQGLURUSDXRKCJ-ZOMKSWQUSA-N. The full InChI is InChI=1S/C18H23N3O/c1-12-10-13-11-14(18(13,2)3)17(12)22-16-7-4-6-15(20-16)21-9-5-8-19-21/h4-9,12-14,17H,10-11H2,1-3H3/t12-,13+,14+,17+/m0/s1.
What are the key properties of 2-pyrazol-1-yl-6-[[(1S,2R,3S,5R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]pyridine?
2-pyrazol-1-yl-6-[[(1S,2R,3S,5R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]pyridine has a molecular weight of 297.40 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazol-1-yl-6-[[(1S,2R,3S,5R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]pyridine is sourced from PubChem (CID 102352087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).