1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one

C26H17F4N5O2 — CID 58577773

IUPAC1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one
SMILESCc1cc(-c2nn(-c3ccc(-c4ccccn4)cc3F)ccc2=O)n(-c2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C26H17F4N5O2/c1-16-13-23(35(32-16)18-5-4-6-19(15-18)37-26(28,29)30)25-24(36)10-12-34(33-25)22-9-8-17(14-20(22)27)21-7-2-3-11-31-21/h2-15H,1H3
InChIKeyCTVQTFSZRBRQFA-UHFFFAOYSA-N
MW507.45 g/mol
LogP5.49
Rot. Bonds5

About 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one

1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one (PubChem CID 58577773) has the molecular formula C26H17F4N5O2 and a molecular weight of 507.45 g/mol. Its IUPAC name is 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one.

Molecular Properties

Compound Name1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one
PubChem CID58577773
Molecular FormulaC26H17F4N5O2
Molecular Weight507.45 g/mol
Exact Mass507.13
IUPAC Name1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one
SMILESCc1cc(-c2nn(-c3ccc(-c4ccccn4)cc3F)ccc2=O)n(-c2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C26H17F4N5O2/c1-16-13-23(35(32-16)18-5-4-6-19(15-18)37-26(28,29)30)25-24(36)10-12-34(33-25)22-9-8-17(14-20(22)27)21-7-2-3-11-31-21/h2-15H,1H3
InChIKeyCTVQTFSZRBRQFA-UHFFFAOYSA-N
XLogP5.49
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.45
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one?
The IUPAC name of 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one (CID 58577773) is 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one.
What is the SMILES notation for 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one?
The canonical SMILES for 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one is Cc1cc(-c2nn(-c3ccc(-c4ccccn4)cc3F)ccc2=O)n(-c2cccc(OC(F)(F)F)c2)n1.
What is the InChIKey of 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one?
The InChIKey is CTVQTFSZRBRQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4N5O2/c1-16-13-23(35(32-16)18-5-4-6-19(15-18)37-26(28,29)30)25-24(36)10-12-34(33-25)22-9-8-17(14-20(22)27)21-7-2-3-11-31-21/h2-15H,1H3.
What are the key properties of 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one?
1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one has a molecular weight of 507.45 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one is sourced from PubChem (CID 58577773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).