2-[6-(2,6-dimethylpiperidin-4-yl)oxypyridazin-3-yl]-5-pyrazol-1-ylphenol;5-pyrazol-1-yl-2-(6-pyrrolidin-3-yloxypyridazin-3-yl)phenol

C37H40N10O4 — CID 137362046

IUPAC2-[6-(2,6-dimethylpiperidin-4-yl)oxypyridazin-3-yl]-5-pyrazol-1-ylphenol;5-pyrazol-1-yl-2-(6-pyrrolidin-3-yloxypyridazin-3-yl)phenol
SMILESCC1CC(Oc2ccc(-c3ccc(-n4cccn4)cc3O)nn2)CC(C)N1.Oc1cc(-n2cccn2)ccc1-c1ccc(OC2CCNC2)nn1
InChIInChI=1S/C20H23N5O2.C17H17N5O2/c1-13-10-16(11-14(2)22-13)27-20-7-6-18(23-24-20)17-5-4-15(12-19(17)26)25-9-3-8-21-25;23-16-10-12(22-9-1-7-19-22)2-3-14(16)15-4-5-17(21-20-15)24-13-6-8-18-11-13/h3-9,12-14,16,22,26H,10-11H2,1-2H3;1-5,7,9-10,13,18,23H,6,8,11H2
InChIKeyXLUMAEPKHXHTRY-UHFFFAOYSA-N
MW688.79 g/mol
LogP4.72
Rot. Bonds8

About 2-[6-(2,6-dimethylpiperidin-4-yl)oxypyridazin-3-yl]-5-pyrazol-1-ylphenol;5-pyrazol-1-yl-2-(6-pyrrolidin-3-yloxypyridazin-3-yl)phenol

2-[6-(2,6-dimethylpiperidin-4-yl)oxypyridazin-3-yl]-5-pyrazol-1-ylphenol;5-pyrazol-1-yl-2-(6-pyrrolidin-3-yloxypyridazin-3-yl)phenol (PubChem CID 137362046) has the molecular formula C37H40N10O4 and a molecular weight of 688.79 g/mol. Its IUPAC name is 2-[6-(2,6-dimethylpiperidin-4-yl)oxypyridazin-3-yl]-5-pyrazol-1-ylphenol;5-pyrazol-1-yl-2-(6-pyrrolidin-3-yloxypyridazin-3-yl)phenol.

Molecular Properties

Compound Name2-[6-(2,6-dimethylpiperidin-4-yl)oxypyridazin-3-yl]-5-pyrazol-1-ylphenol;5-pyrazol-1-yl-2-(6-pyrrolidin-3-yloxypyridazin-3-yl)phenol
PubChem CID137362046
Molecular FormulaC37H40N10O4
Molecular Weight688.79 g/mol
Exact Mass688.32
IUPAC Name2-[6-(2,6-dimethylpiperidin-4-yl)oxypyridazin-3-yl]-5-pyrazol-1-ylphenol;5-pyrazol-1-yl-2-(6-pyrrolidin-3-yloxypyridazin-3-yl)phenol
SMILESCC1CC(Oc2ccc(-c3ccc(-n4cccn4)cc3O)nn2)CC(C)N1.Oc1cc(-n2cccn2)ccc1-c1ccc(OC2CCNC2)nn1
InChIInChI=1S/C20H23N5O2.C17H17N5O2/c1-13-10-16(11-14(2)22-13)27-20-7-6-18(23-24-20)17-5-4-15(12-19(17)26)25-9-3-8-21-25;23-16-10-12(22-9-1-7-19-22)2-3-14(16)15-4-5-17(21-20-15)24-13-6-8-18-11-13/h3-9,12-14,16,22,26H,10-11H2,1-2H3;1-5,7,9-10,13,18,23H,6,8,11H2
InChIKeyXLUMAEPKHXHTRY-UHFFFAOYSA-N
XLogP4.72
TPSA170.18 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.79
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,6-dimethylpiperidin-4-yl)oxypyridazin-3-yl]-5-pyrazol-1-ylphenol;5-pyrazol-1-yl-2-(6-pyrrolidin-3-yloxypyridazin-3-yl)phenol?
The IUPAC name of 2-[6-(2,6-dimethylpiperidin-4-yl)oxypyridazin-3-yl]-5-pyrazol-1-ylphenol;5-pyrazol-1-yl-2-(6-pyrrolidin-3-yloxypyridazin-3-yl)phenol (CID 137362046) is 2-[6-(2,6-dimethylpiperidin-4-yl)oxypyridazin-3-yl]-5-pyrazol-1-ylphenol;5-pyrazol-1-yl-2-(6-pyrrolidin-3-yloxypyridazin-3-yl)phenol.
What is the SMILES notation for 2-[6-(2,6-dimethylpiperidin-4-yl)oxypyridazin-3-yl]-5-pyrazol-1-ylphenol;5-pyrazol-1-yl-2-(6-pyrrolidin-3-yloxypyridazin-3-yl)phenol?
The canonical SMILES for 2-[6-(2,6-dimethylpiperidin-4-yl)oxypyridazin-3-yl]-5-pyrazol-1-ylphenol;5-pyrazol-1-yl-2-(6-pyrrolidin-3-yloxypyridazin-3-yl)phenol is CC1CC(Oc2ccc(-c3ccc(-n4cccn4)cc3O)nn2)CC(C)N1.Oc1cc(-n2cccn2)ccc1-c1ccc(OC2CCNC2)nn1.
What is the InChIKey of 2-[6-(2,6-dimethylpiperidin-4-yl)oxypyridazin-3-yl]-5-pyrazol-1-ylphenol;5-pyrazol-1-yl-2-(6-pyrrolidin-3-yloxypyridazin-3-yl)phenol?
The InChIKey is XLUMAEPKHXHTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2.C17H17N5O2/c1-13-10-16(11-14(2)22-13)27-20-7-6-18(23-24-20)17-5-4-15(12-19(17)26)25-9-3-8-21-25;23-16-10-12(22-9-1-7-19-22)2-3-14(16)15-4-5-17(21-20-15)24-13-6-8-18-11-13/h3-9,12-14,16,22,26H,10-11H2,1-2H3;1-5,7,9-10,13,18,23H,6,8,11H2.
What are the key properties of 2-[6-(2,6-dimethylpiperidin-4-yl)oxypyridazin-3-yl]-5-pyrazol-1-ylphenol;5-pyrazol-1-yl-2-(6-pyrrolidin-3-yloxypyridazin-3-yl)phenol?
2-[6-(2,6-dimethylpiperidin-4-yl)oxypyridazin-3-yl]-5-pyrazol-1-ylphenol;5-pyrazol-1-yl-2-(6-pyrrolidin-3-yloxypyridazin-3-yl)phenol has a molecular weight of 688.79 g/mol, XLogP of 4.72, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,6-dimethylpiperidin-4-yl)oxypyridazin-3-yl]-5-pyrazol-1-ylphenol;5-pyrazol-1-yl-2-(6-pyrrolidin-3-yloxypyridazin-3-yl)phenol is sourced from PubChem (CID 137362046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).