5-(1-ethyl-5-fluoropyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol

C24H29FN8O — CID 156699125

IUPAC5-(1-ethyl-5-fluoropyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol
SMILESCCn1ncc(-c2ccc(-c3cc4nnn(C5CC(C)(C)NC(C)(C)C5)c4nn3)c(O)c2)c1F
InChIInChI=1S/C24H29FN8O/c1-6-32-21(25)17(13-26-32)14-7-8-16(20(34)9-14)18-10-19-22(29-27-18)33(31-28-19)15-11-23(2,3)30-24(4,5)12-15/h7-10,13,15,30,34H,6,11-12H2,1-5H3
InChIKeyNRAVMEBVFBHKNZ-UHFFFAOYSA-N
MW464.55 g/mol
LogP4.10
Rot. Bonds4

About 5-(1-ethyl-5-fluoropyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol

5-(1-ethyl-5-fluoropyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol (PubChem CID 156699125) has the molecular formula C24H29FN8O and a molecular weight of 464.55 g/mol. Its IUPAC name is 5-(1-ethyl-5-fluoropyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol.

Molecular Properties

Compound Name5-(1-ethyl-5-fluoropyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol
PubChem CID156699125
Molecular FormulaC24H29FN8O
Molecular Weight464.55 g/mol
Exact Mass464.24
IUPAC Name5-(1-ethyl-5-fluoropyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol
SMILESCCn1ncc(-c2ccc(-c3cc4nnn(C5CC(C)(C)NC(C)(C)C5)c4nn3)c(O)c2)c1F
InChIInChI=1S/C24H29FN8O/c1-6-32-21(25)17(13-26-32)14-7-8-16(20(34)9-14)18-10-19-22(29-27-18)33(31-28-19)15-11-23(2,3)30-24(4,5)12-15/h7-10,13,15,30,34H,6,11-12H2,1-5H3
InChIKeyNRAVMEBVFBHKNZ-UHFFFAOYSA-N
XLogP4.10
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(1-ethyl-5-fluoropyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol?
The IUPAC name of 5-(1-ethyl-5-fluoropyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol (CID 156699125) is 5-(1-ethyl-5-fluoropyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol.
What is the SMILES notation for 5-(1-ethyl-5-fluoropyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol?
The canonical SMILES for 5-(1-ethyl-5-fluoropyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol is CCn1ncc(-c2ccc(-c3cc4nnn(C5CC(C)(C)NC(C)(C)C5)c4nn3)c(O)c2)c1F.
What is the InChIKey of 5-(1-ethyl-5-fluoropyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol?
The InChIKey is NRAVMEBVFBHKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN8O/c1-6-32-21(25)17(13-26-32)14-7-8-16(20(34)9-14)18-10-19-22(29-27-18)33(31-28-19)15-11-23(2,3)30-24(4,5)12-15/h7-10,13,15,30,34H,6,11-12H2,1-5H3.
What are the key properties of 5-(1-ethyl-5-fluoropyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol?
5-(1-ethyl-5-fluoropyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol has a molecular weight of 464.55 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethyl-5-fluoropyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol is sourced from PubChem (CID 156699125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).