1-(3,4-difluorophenyl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one

C25H18F2N6O — CID 67321877

IUPAC1-(3,4-difluorophenyl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
SMILESCn1cc(-c2cnc(-c3cccc(Cc4nn(-c5ccc(F)c(F)c5)ccc4=O)c3)nc2)cn1
InChIInChI=1S/C25H18F2N6O/c1-32-15-19(14-30-32)18-12-28-25(29-13-18)17-4-2-3-16(9-17)10-23-24(34)7-8-33(31-23)20-5-6-21(26)22(27)11-20/h2-9,11-15H,10H2,1H3
InChIKeyQGNDSDOHTLUFON-UHFFFAOYSA-N
MW456.46 g/mol
LogP3.96
Rot. Bonds5

About 1-(3,4-difluorophenyl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one

1-(3,4-difluorophenyl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one (PubChem CID 67321877) has the molecular formula C25H18F2N6O and a molecular weight of 456.46 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
PubChem CID67321877
Molecular FormulaC25H18F2N6O
Molecular Weight456.46 g/mol
Exact Mass456.15
IUPAC Name1-(3,4-difluorophenyl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
SMILESCn1cc(-c2cnc(-c3cccc(Cc4nn(-c5ccc(F)c(F)c5)ccc4=O)c3)nc2)cn1
InChIInChI=1S/C25H18F2N6O/c1-32-15-19(14-30-32)18-12-28-25(29-13-18)17-4-2-3-16(9-17)10-23-24(34)7-8-33(31-23)20-5-6-21(26)22(27)11-20/h2-9,11-15H,10H2,1H3
InChIKeyQGNDSDOHTLUFON-UHFFFAOYSA-N
XLogP3.96
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one (CID 67321877) is 1-(3,4-difluorophenyl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one is Cn1cc(-c2cnc(-c3cccc(Cc4nn(-c5ccc(F)c(F)c5)ccc4=O)c3)nc2)cn1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?
The InChIKey is QGNDSDOHTLUFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N6O/c1-32-15-19(14-30-32)18-12-28-25(29-13-18)17-4-2-3-16(9-17)10-23-24(34)7-8-33(31-23)20-5-6-21(26)22(27)11-20/h2-9,11-15H,10H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?
1-(3,4-difluorophenyl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one has a molecular weight of 456.46 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one is sourced from PubChem (CID 67321877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).