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

C26H20F2N6O — CID 70905761

IUPAC1-(3,4-difluorophenyl)-3-[1-[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one
SMILESCC(c1cccc(-c2ncc(-c3cnn(C)c3)cn2)c1)c1nn(-c2ccc(F)c(F)c2)ccc1=O
InChIInChI=1S/C26H20F2N6O/c1-16(25-24(35)8-9-34(32-25)21-6-7-22(27)23(28)11-21)17-4-3-5-18(10-17)26-29-12-19(13-30-26)20-14-31-33(2)15-20/h3-16H,1-2H3
InChIKeyBHSDJZKTKVFROY-UHFFFAOYSA-N
MW470.48 g/mol
LogP4.52
Rot. Bonds5

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

1-(3,4-difluorophenyl)-3-[1-[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one (PubChem CID 70905761) has the molecular formula C26H20F2N6O and a molecular weight of 470.48 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[1-[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[1-[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one
PubChem CID70905761
Molecular FormulaC26H20F2N6O
Molecular Weight470.48 g/mol
Exact Mass470.17
IUPAC Name1-(3,4-difluorophenyl)-3-[1-[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one
SMILESCC(c1cccc(-c2ncc(-c3cnn(C)c3)cn2)c1)c1nn(-c2ccc(F)c(F)c2)ccc1=O
InChIInChI=1S/C26H20F2N6O/c1-16(25-24(35)8-9-34(32-25)21-6-7-22(27)23(28)11-21)17-4-3-5-18(10-17)26-29-12-19(13-30-26)20-14-31-33(2)15-20/h3-16H,1-2H3
InChIKeyBHSDJZKTKVFROY-UHFFFAOYSA-N
XLogP4.52
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 54.52
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-[1-[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[1-[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one (CID 70905761) is 1-(3,4-difluorophenyl)-3-[1-[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[1-[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[1-[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one is CC(c1cccc(-c2ncc(-c3cnn(C)c3)cn2)c1)c1nn(-c2ccc(F)c(F)c2)ccc1=O.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[1-[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one?
The InChIKey is BHSDJZKTKVFROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N6O/c1-16(25-24(35)8-9-34(32-25)21-6-7-22(27)23(28)11-21)17-4-3-5-18(10-17)26-29-12-19(13-30-26)20-14-31-33(2)15-20/h3-16H,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-[1-[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one?
1-(3,4-difluorophenyl)-3-[1-[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one has a molecular weight of 470.48 g/mol, XLogP of 4.52, 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-[1-[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one is sourced from PubChem (CID 70905761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).