3-(4-fluorophenyl)-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-1H-pyrazole-5-carboxamide

C24H20FN7O3 — CID 121057832

IUPAC3-(4-fluorophenyl)-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2nnc3ccc(OCCNC(=O)c4cc(-c5ccc(F)cc5)n[nH]4)nn23)cc1
InChIInChI=1S/C24H20FN7O3/c1-34-18-8-4-16(5-9-18)23-30-29-21-10-11-22(31-32(21)23)35-13-12-26-24(33)20-14-19(27-28-20)15-2-6-17(25)7-3-15/h2-11,14H,12-13H2,1H3,(H,26,33)(H,27,28)
InChIKeyNDAFTWYLXCKAQF-UHFFFAOYSA-N
MW473.47 g/mol
LogP3.14
Rot. Bonds8

About 3-(4-fluorophenyl)-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-1H-pyrazole-5-carboxamide

3-(4-fluorophenyl)-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 121057832) has the molecular formula C24H20FN7O3 and a molecular weight of 473.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-1H-pyrazole-5-carboxamide
PubChem CID121057832
Molecular FormulaC24H20FN7O3
Molecular Weight473.47 g/mol
Exact Mass473.16
IUPAC Name3-(4-fluorophenyl)-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2nnc3ccc(OCCNC(=O)c4cc(-c5ccc(F)cc5)n[nH]4)nn23)cc1
InChIInChI=1S/C24H20FN7O3/c1-34-18-8-4-16(5-9-18)23-30-29-21-10-11-22(31-32(21)23)35-13-12-26-24(33)20-14-19(27-28-20)15-2-6-17(25)7-3-15/h2-11,14H,12-13H2,1H3,(H,26,33)(H,27,28)
InChIKeyNDAFTWYLXCKAQF-UHFFFAOYSA-N
XLogP3.14
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-1H-pyrazole-5-carboxamide (CID 121057832) is 3-(4-fluorophenyl)-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-1H-pyrazole-5-carboxamide is COc1ccc(-c2nnc3ccc(OCCNC(=O)c4cc(-c5ccc(F)cc5)n[nH]4)nn23)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is NDAFTWYLXCKAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7O3/c1-34-18-8-4-16(5-9-18)23-30-29-21-10-11-22(31-32(21)23)35-13-12-26-24(33)20-14-19(27-28-20)15-2-6-17(25)7-3-15/h2-11,14H,12-13H2,1H3,(H,26,33)(H,27,28).
What are the key properties of 3-(4-fluorophenyl)-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-1H-pyrazole-5-carboxamide?
3-(4-fluorophenyl)-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 473.47 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 121057832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).