3-[2-(2-fluorophenyl)-3,4-dihydropyrazol-3-yl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyridazin-4-one

C21H16F4N4O2 — CID 70226708

IUPAC3-[2-(2-fluorophenyl)-3,4-dihydropyrazol-3-yl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2ccc(OCC(F)(F)F)cc2)nc1C1CC=NN1c1ccccc1F
InChIInChI=1S/C21H16F4N4O2/c22-16-3-1-2-4-17(16)29-18(9-11-26-29)20-19(30)10-12-28(27-20)14-5-7-15(8-6-14)31-13-21(23,24)25/h1-8,10-12,18H,9,13H2
InChIKeyHIAKQPDZEICLRW-UHFFFAOYSA-N
MW432.38 g/mol
LogP4.25
Rot. Bonds5

About 3-[2-(2-fluorophenyl)-3,4-dihydropyrazol-3-yl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyridazin-4-one

3-[2-(2-fluorophenyl)-3,4-dihydropyrazol-3-yl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyridazin-4-one (PubChem CID 70226708) has the molecular formula C21H16F4N4O2 and a molecular weight of 432.38 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)-3,4-dihydropyrazol-3-yl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)-3,4-dihydropyrazol-3-yl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyridazin-4-one
PubChem CID70226708
Molecular FormulaC21H16F4N4O2
Molecular Weight432.38 g/mol
Exact Mass432.12
IUPAC Name3-[2-(2-fluorophenyl)-3,4-dihydropyrazol-3-yl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2ccc(OCC(F)(F)F)cc2)nc1C1CC=NN1c1ccccc1F
InChIInChI=1S/C21H16F4N4O2/c22-16-3-1-2-4-17(16)29-18(9-11-26-29)20-19(30)10-12-28(27-20)14-5-7-15(8-6-14)31-13-21(23,24)25/h1-8,10-12,18H,9,13H2
InChIKeyHIAKQPDZEICLRW-UHFFFAOYSA-N
XLogP4.25
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)-3,4-dihydropyrazol-3-yl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyridazin-4-one?
The IUPAC name of 3-[2-(2-fluorophenyl)-3,4-dihydropyrazol-3-yl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyridazin-4-one (CID 70226708) is 3-[2-(2-fluorophenyl)-3,4-dihydropyrazol-3-yl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[2-(2-fluorophenyl)-3,4-dihydropyrazol-3-yl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyridazin-4-one?
The canonical SMILES for 3-[2-(2-fluorophenyl)-3,4-dihydropyrazol-3-yl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyridazin-4-one is O=c1ccn(-c2ccc(OCC(F)(F)F)cc2)nc1C1CC=NN1c1ccccc1F.
What is the InChIKey of 3-[2-(2-fluorophenyl)-3,4-dihydropyrazol-3-yl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyridazin-4-one?
The InChIKey is HIAKQPDZEICLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O2/c22-16-3-1-2-4-17(16)29-18(9-11-26-29)20-19(30)10-12-28(27-20)14-5-7-15(8-6-14)31-13-21(23,24)25/h1-8,10-12,18H,9,13H2.
What are the key properties of 3-[2-(2-fluorophenyl)-3,4-dihydropyrazol-3-yl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyridazin-4-one?
3-[2-(2-fluorophenyl)-3,4-dihydropyrazol-3-yl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyridazin-4-one has a molecular weight of 432.38 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)-3,4-dihydropyrazol-3-yl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]pyridazin-4-one is sourced from PubChem (CID 70226708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).