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

C25H15F4N5O2 — CID 58577718

IUPAC1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one
SMILESO=c1ccn(-c2ccc(-c3ccccn3)cc2F)nc1-c1ccnn1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C25H15F4N5O2/c26-19-14-16(20-6-1-2-11-30-20)7-8-21(19)33-13-10-23(35)24(32-33)22-9-12-31-34(22)17-4-3-5-18(15-17)36-25(27,28)29/h1-15H
InChIKeyCGUCZKVHMKMHDI-UHFFFAOYSA-N
MW493.42 g/mol
LogP5.18
Rot. Bonds5

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

1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one (PubChem CID 58577718) has the molecular formula C25H15F4N5O2 and a molecular weight of 493.42 g/mol. Its IUPAC name is 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one.

Molecular Properties

Compound Name1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one
PubChem CID58577718
Molecular FormulaC25H15F4N5O2
Molecular Weight493.42 g/mol
Exact Mass493.12
IUPAC Name1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one
SMILESO=c1ccn(-c2ccc(-c3ccccn3)cc2F)nc1-c1ccnn1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C25H15F4N5O2/c26-19-14-16(20-6-1-2-11-30-20)7-8-21(19)33-13-10-23(35)24(32-33)22-9-12-31-34(22)17-4-3-5-18(15-17)36-25(27,28)29/h1-15H
InChIKeyCGUCZKVHMKMHDI-UHFFFAOYSA-N
XLogP5.18
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.42
LogP ≤ 55.18
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-[2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one?
The IUPAC name of 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one (CID 58577718) is 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one.
What is the SMILES notation for 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one?
The canonical SMILES for 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one is O=c1ccn(-c2ccc(-c3ccccn3)cc2F)nc1-c1ccnn1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one?
The InChIKey is CGUCZKVHMKMHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F4N5O2/c26-19-14-16(20-6-1-2-11-30-20)7-8-21(19)33-13-10-23(35)24(32-33)22-9-12-31-34(22)17-4-3-5-18(15-17)36-25(27,28)29/h1-15H.
What are the key properties of 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one?
1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one has a molecular weight of 493.42 g/mol, XLogP of 5.18, 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-[2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one is sourced from PubChem (CID 58577718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).