2-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-6-[2-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]pyridine

C38H44N6O2 — CID 118651887

IUPAC2-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-6-[2-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]pyridine
SMILESCCc1nn(C2CCCCO2)c(-c2cccc(-c3ccccc3-c3cccc(-c4c(C)c(CC)nn4C4CCCCO4)n3)n2)c1C
InChIInChI=1S/C38H44N6O2/c1-5-29-25(3)37(43(41-29)35-21-9-11-23-45-35)33-19-13-17-31(39-33)27-15-7-8-16-28(27)32-18-14-20-34(40-32)38-26(4)30(6-2)42-44(38)36-22-10-12-24-46-36/h7-8,13-20,35-36H,5-6,9-12,21-24H2,1-4H3
InChIKeyASQWDYKVRUZKEI-UHFFFAOYSA-N
MW616.81 g/mol
LogP8.68
Rot. Bonds8

About 2-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-6-[2-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]pyridine

2-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-6-[2-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]pyridine (PubChem CID 118651887) has the molecular formula C38H44N6O2 and a molecular weight of 616.81 g/mol. Its IUPAC name is 2-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-6-[2-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]pyridine.

Molecular Properties

Compound Name2-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-6-[2-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]pyridine
PubChem CID118651887
Molecular FormulaC38H44N6O2
Molecular Weight616.81 g/mol
Exact Mass616.35
IUPAC Name2-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-6-[2-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]pyridine
SMILESCCc1nn(C2CCCCO2)c(-c2cccc(-c3ccccc3-c3cccc(-c4c(C)c(CC)nn4C4CCCCO4)n3)n2)c1C
InChIInChI=1S/C38H44N6O2/c1-5-29-25(3)37(43(41-29)35-21-9-11-23-45-35)33-19-13-17-31(39-33)27-15-7-8-16-28(27)32-18-14-20-34(40-32)38-26(4)30(6-2)42-44(38)36-22-10-12-24-46-36/h7-8,13-20,35-36H,5-6,9-12,21-24H2,1-4H3
InChIKeyASQWDYKVRUZKEI-UHFFFAOYSA-N
XLogP8.68
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-6-[2-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]pyridine?
The IUPAC name of 2-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-6-[2-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]pyridine (CID 118651887) is 2-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-6-[2-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]pyridine.
What is the SMILES notation for 2-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-6-[2-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]pyridine?
The canonical SMILES for 2-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-6-[2-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]pyridine is CCc1nn(C2CCCCO2)c(-c2cccc(-c3ccccc3-c3cccc(-c4c(C)c(CC)nn4C4CCCCO4)n3)n2)c1C.
What is the InChIKey of 2-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-6-[2-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]pyridine?
The InChIKey is ASQWDYKVRUZKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O2/c1-5-29-25(3)37(43(41-29)35-21-9-11-23-45-35)33-19-13-17-31(39-33)27-15-7-8-16-28(27)32-18-14-20-34(40-32)38-26(4)30(6-2)42-44(38)36-22-10-12-24-46-36/h7-8,13-20,35-36H,5-6,9-12,21-24H2,1-4H3.
What are the key properties of 2-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-6-[2-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]pyridine?
2-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-6-[2-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]pyridine has a molecular weight of 616.81 g/mol, XLogP of 8.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-6-[2-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]pyridine is sourced from PubChem (CID 118651887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).