1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methoxyphenyl]-3-(5-methyl-2-phenylpyrazol-3-yl)pyridazin-4-one

C25H20F2N6O2 — CID 67993550

IUPAC1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methoxyphenyl]-3-(5-methyl-2-phenylpyrazol-3-yl)pyridazin-4-one
SMILESCOc1cc(-c2cnn(C(F)F)c2)ccc1-n1ccc(=O)c(-c2cc(C)nn2-c2ccccc2)n1
InChIInChI=1S/C25H20F2N6O2/c1-16-12-21(33(29-16)19-6-4-3-5-7-19)24-22(34)10-11-31(30-24)20-9-8-17(13-23(20)35-2)18-14-28-32(15-18)25(26)27/h3-15,25H,1-2H3
InChIKeyZPSZPRWSBZYEDD-UHFFFAOYSA-N
MW474.47 g/mol
LogP4.66
Rot. Bonds6

About 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methoxyphenyl]-3-(5-methyl-2-phenylpyrazol-3-yl)pyridazin-4-one

1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methoxyphenyl]-3-(5-methyl-2-phenylpyrazol-3-yl)pyridazin-4-one (PubChem CID 67993550) has the molecular formula C25H20F2N6O2 and a molecular weight of 474.47 g/mol. Its IUPAC name is 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methoxyphenyl]-3-(5-methyl-2-phenylpyrazol-3-yl)pyridazin-4-one.

Molecular Properties

Compound Name1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methoxyphenyl]-3-(5-methyl-2-phenylpyrazol-3-yl)pyridazin-4-one
PubChem CID67993550
Molecular FormulaC25H20F2N6O2
Molecular Weight474.47 g/mol
Exact Mass474.16
IUPAC Name1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methoxyphenyl]-3-(5-methyl-2-phenylpyrazol-3-yl)pyridazin-4-one
SMILESCOc1cc(-c2cnn(C(F)F)c2)ccc1-n1ccc(=O)c(-c2cc(C)nn2-c2ccccc2)n1
InChIInChI=1S/C25H20F2N6O2/c1-16-12-21(33(29-16)19-6-4-3-5-7-19)24-22(34)10-11-31(30-24)20-9-8-17(13-23(20)35-2)18-14-28-32(15-18)25(26)27/h3-15,25H,1-2H3
InChIKeyZPSZPRWSBZYEDD-UHFFFAOYSA-N
XLogP4.66
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methoxyphenyl]-3-(5-methyl-2-phenylpyrazol-3-yl)pyridazin-4-one?
The IUPAC name of 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methoxyphenyl]-3-(5-methyl-2-phenylpyrazol-3-yl)pyridazin-4-one (CID 67993550) is 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methoxyphenyl]-3-(5-methyl-2-phenylpyrazol-3-yl)pyridazin-4-one.
What is the SMILES notation for 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methoxyphenyl]-3-(5-methyl-2-phenylpyrazol-3-yl)pyridazin-4-one?
The canonical SMILES for 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methoxyphenyl]-3-(5-methyl-2-phenylpyrazol-3-yl)pyridazin-4-one is COc1cc(-c2cnn(C(F)F)c2)ccc1-n1ccc(=O)c(-c2cc(C)nn2-c2ccccc2)n1.
What is the InChIKey of 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methoxyphenyl]-3-(5-methyl-2-phenylpyrazol-3-yl)pyridazin-4-one?
The InChIKey is ZPSZPRWSBZYEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O2/c1-16-12-21(33(29-16)19-6-4-3-5-7-19)24-22(34)10-11-31(30-24)20-9-8-17(13-23(20)35-2)18-14-28-32(15-18)25(26)27/h3-15,25H,1-2H3.
What are the key properties of 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methoxyphenyl]-3-(5-methyl-2-phenylpyrazol-3-yl)pyridazin-4-one?
1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methoxyphenyl]-3-(5-methyl-2-phenylpyrazol-3-yl)pyridazin-4-one has a molecular weight of 474.47 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methoxyphenyl]-3-(5-methyl-2-phenylpyrazol-3-yl)pyridazin-4-one is sourced from PubChem (CID 67993550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).