5-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]-2-methylpyridine

C25H31N3O2 — CID 73293612

IUPAC5-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]-2-methylpyridine
SMILESCOc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(C)nc1
InChIInChI=1S/C25H31N3O2/c1-17-11-12-18(16-26-17)22-13-20(19-14-24(2,3)30-25(4,5)15-19)27-28(22)21-9-7-8-10-23(21)29-6/h7-13,16,19H,14-15H2,1-6H3
InChIKeyACOTUHHBXOJGFA-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.70
Rot. Bonds4

About 5-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]-2-methylpyridine

5-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]-2-methylpyridine (PubChem CID 73293612) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 5-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]-2-methylpyridine.

Molecular Properties

Compound Name5-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]-2-methylpyridine
PubChem CID73293612
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name5-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]-2-methylpyridine
SMILESCOc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(C)nc1
InChIInChI=1S/C25H31N3O2/c1-17-11-12-18(16-26-17)22-13-20(19-14-24(2,3)30-25(4,5)15-19)27-28(22)21-9-7-8-10-23(21)29-6/h7-13,16,19H,14-15H2,1-6H3
InChIKeyACOTUHHBXOJGFA-UHFFFAOYSA-N
XLogP5.70
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]-2-methylpyridine?
The IUPAC name of 5-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]-2-methylpyridine (CID 73293612) is 5-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]-2-methylpyridine.
What is the SMILES notation for 5-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]-2-methylpyridine?
The canonical SMILES for 5-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]-2-methylpyridine is COc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(C)nc1.
What is the InChIKey of 5-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]-2-methylpyridine?
The InChIKey is ACOTUHHBXOJGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-17-11-12-18(16-26-17)22-13-20(19-14-24(2,3)30-25(4,5)15-19)27-28(22)21-9-7-8-10-23(21)29-6/h7-13,16,19H,14-15H2,1-6H3.
What are the key properties of 5-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]-2-methylpyridine?
5-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]-2-methylpyridine has a molecular weight of 405.54 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]-2-methylpyridine is sourced from PubChem (CID 73293612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).