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

C21H18F2N6O — CID 70905820

IUPAC3-[1-[3-[4-(difluoromethyl)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
SMILESCC(c1cccc(-c2nccc(C(F)F)n2)c1)c1nn(-c2cnn(C)c2)ccc1=O
InChIInChI=1S/C21H18F2N6O/c1-13(19-18(30)7-9-29(27-19)16-11-25-28(2)12-16)14-4-3-5-15(10-14)21-24-8-6-17(26-21)20(22)23/h3-13,20H,1-2H3
InChIKeyUMLPZJTVQBRRIH-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.51
Rot. Bonds5

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

3-[1-[3-[4-(difluoromethyl)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one (PubChem CID 70905820) has the molecular formula C21H18F2N6O and a molecular weight of 408.41 g/mol. Its IUPAC name is 3-[1-[3-[4-(difluoromethyl)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one.

Molecular Properties

Compound Name3-[1-[3-[4-(difluoromethyl)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
PubChem CID70905820
Molecular FormulaC21H18F2N6O
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC Name3-[1-[3-[4-(difluoromethyl)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
SMILESCC(c1cccc(-c2nccc(C(F)F)n2)c1)c1nn(-c2cnn(C)c2)ccc1=O
InChIInChI=1S/C21H18F2N6O/c1-13(19-18(30)7-9-29(27-19)16-11-25-28(2)12-16)14-4-3-5-15(10-14)21-24-8-6-17(26-21)20(22)23/h3-13,20H,1-2H3
InChIKeyUMLPZJTVQBRRIH-UHFFFAOYSA-N
XLogP3.51
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[4-(difluoromethyl)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The IUPAC name of 3-[1-[3-[4-(difluoromethyl)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one (CID 70905820) is 3-[1-[3-[4-(difluoromethyl)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one.
What is the SMILES notation for 3-[1-[3-[4-(difluoromethyl)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The canonical SMILES for 3-[1-[3-[4-(difluoromethyl)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one is CC(c1cccc(-c2nccc(C(F)F)n2)c1)c1nn(-c2cnn(C)c2)ccc1=O.
What is the InChIKey of 3-[1-[3-[4-(difluoromethyl)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The InChIKey is UMLPZJTVQBRRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O/c1-13(19-18(30)7-9-29(27-19)16-11-25-28(2)12-16)14-4-3-5-15(10-14)21-24-8-6-17(26-21)20(22)23/h3-13,20H,1-2H3.
What are the key properties of 3-[1-[3-[4-(difluoromethyl)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
3-[1-[3-[4-(difluoromethyl)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one has a molecular weight of 408.41 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[4-(difluoromethyl)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one is sourced from PubChem (CID 70905820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).