2-[[4-[2,2-dimethyl-1-[4-(1H-pyrazol-5-yl)phenyl]propyl]phenoxy]methyl]pyridine

C26H27N3O — CID 59416707

IUPAC2-[[4-[2,2-dimethyl-1-[4-(1H-pyrazol-5-yl)phenyl]propyl]phenoxy]methyl]pyridine
SMILESCC(C)(C)C(c1ccc(OCc2ccccn2)cc1)c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C26H27N3O/c1-26(2,3)25(20-9-7-19(8-10-20)24-15-17-28-29-24)21-11-13-23(14-12-21)30-18-22-6-4-5-16-27-22/h4-17,25H,18H2,1-3H3,(H,28,29)
InChIKeyOYQJVBODXNVWCG-UHFFFAOYSA-N
MW397.52 g/mol
LogP6.23
Rot. Bonds6

About 2-[[4-[2,2-dimethyl-1-[4-(1H-pyrazol-5-yl)phenyl]propyl]phenoxy]methyl]pyridine

2-[[4-[2,2-dimethyl-1-[4-(1H-pyrazol-5-yl)phenyl]propyl]phenoxy]methyl]pyridine (PubChem CID 59416707) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[[4-[2,2-dimethyl-1-[4-(1H-pyrazol-5-yl)phenyl]propyl]phenoxy]methyl]pyridine.

Molecular Properties

Compound Name2-[[4-[2,2-dimethyl-1-[4-(1H-pyrazol-5-yl)phenyl]propyl]phenoxy]methyl]pyridine
PubChem CID59416707
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name2-[[4-[2,2-dimethyl-1-[4-(1H-pyrazol-5-yl)phenyl]propyl]phenoxy]methyl]pyridine
SMILESCC(C)(C)C(c1ccc(OCc2ccccn2)cc1)c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C26H27N3O/c1-26(2,3)25(20-9-7-19(8-10-20)24-15-17-28-29-24)21-11-13-23(14-12-21)30-18-22-6-4-5-16-27-22/h4-17,25H,18H2,1-3H3,(H,28,29)
InChIKeyOYQJVBODXNVWCG-UHFFFAOYSA-N
XLogP6.23
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2,2-dimethyl-1-[4-(1H-pyrazol-5-yl)phenyl]propyl]phenoxy]methyl]pyridine?
The IUPAC name of 2-[[4-[2,2-dimethyl-1-[4-(1H-pyrazol-5-yl)phenyl]propyl]phenoxy]methyl]pyridine (CID 59416707) is 2-[[4-[2,2-dimethyl-1-[4-(1H-pyrazol-5-yl)phenyl]propyl]phenoxy]methyl]pyridine.
What is the SMILES notation for 2-[[4-[2,2-dimethyl-1-[4-(1H-pyrazol-5-yl)phenyl]propyl]phenoxy]methyl]pyridine?
The canonical SMILES for 2-[[4-[2,2-dimethyl-1-[4-(1H-pyrazol-5-yl)phenyl]propyl]phenoxy]methyl]pyridine is CC(C)(C)C(c1ccc(OCc2ccccn2)cc1)c1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 2-[[4-[2,2-dimethyl-1-[4-(1H-pyrazol-5-yl)phenyl]propyl]phenoxy]methyl]pyridine?
The InChIKey is OYQJVBODXNVWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O/c1-26(2,3)25(20-9-7-19(8-10-20)24-15-17-28-29-24)21-11-13-23(14-12-21)30-18-22-6-4-5-16-27-22/h4-17,25H,18H2,1-3H3,(H,28,29).
What are the key properties of 2-[[4-[2,2-dimethyl-1-[4-(1H-pyrazol-5-yl)phenyl]propyl]phenoxy]methyl]pyridine?
2-[[4-[2,2-dimethyl-1-[4-(1H-pyrazol-5-yl)phenyl]propyl]phenoxy]methyl]pyridine has a molecular weight of 397.52 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2,2-dimethyl-1-[4-(1H-pyrazol-5-yl)phenyl]propyl]phenoxy]methyl]pyridine is sourced from PubChem (CID 59416707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).