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

C24H20FN7O3 — CID 121058099

IUPACN-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCCOc3ccc4nnc(-c5cccc(F)c5)n4n3)[nH]n2)c1
InChIInChI=1S/C24H20FN7O3/c1-34-18-7-3-4-15(13-18)19-14-20(28-27-19)24(33)26-10-11-35-22-9-8-21-29-30-23(32(21)31-22)16-5-2-6-17(25)12-16/h2-9,12-14H,10-11H2,1H3,(H,26,33)(H,27,28)
InChIKeyRVLMZABFRQUPHA-UHFFFAOYSA-N
MW473.47 g/mol
LogP3.14
Rot. Bonds8

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

N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 121058099) has the molecular formula C24H20FN7O3 and a molecular weight of 473.47 g/mol. Its IUPAC name is N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID121058099
Molecular FormulaC24H20FN7O3
Molecular Weight473.47 g/mol
Exact Mass473.16
IUPAC NameN-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCCOc3ccc4nnc(-c5cccc(F)c5)n4n3)[nH]n2)c1
InChIInChI=1S/C24H20FN7O3/c1-34-18-7-3-4-15(13-18)19-14-20(28-27-19)24(33)26-10-11-35-22-9-8-21-29-30-23(32(21)31-22)16-5-2-6-17(25)12-16/h2-9,12-14H,10-11H2,1H3,(H,26,33)(H,27,28)
InChIKeyRVLMZABFRQUPHA-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'}

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide (CID 121058099) is N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide is COc1cccc(-c2cc(C(=O)NCCOc3ccc4nnc(-c5cccc(F)c5)n4n3)[nH]n2)c1.
What is the InChIKey of N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is RVLMZABFRQUPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7O3/c1-34-18-7-3-4-15(13-18)19-14-20(28-27-19)24(33)26-10-11-35-22-9-8-21-29-30-23(32(21)31-22)16-5-2-6-17(25)12-16/h2-9,12-14H,10-11H2,1H3,(H,26,33)(H,27,28).
What are the key properties of N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-(3-methoxyphenyl)-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 N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 121058099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).