(4R)-3-[3,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C15H18F2N2O3 — CID 137378047

IUPAC(4R)-3-[3,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESC[C@@H]1CC(=O)NN=C1c1cc(F)c(OCC(C)(C)O)c(F)c1
InChIInChI=1S/C15H18F2N2O3/c1-8-4-12(20)18-19-13(8)9-5-10(16)14(11(17)6-9)22-7-15(2,3)21/h5-6,8,21H,4,7H2,1-3H3,(H,18,20)/t8-/m1/s1
InChIKeyOTLGXCAHKLYWDU-MRVPVSSYSA-N
MW312.32 g/mol
LogP1.97
Rot. Bonds4

About (4R)-3-[3,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

(4R)-3-[3,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137378047) has the molecular formula C15H18F2N2O3 and a molecular weight of 312.32 g/mol. Its IUPAC name is (4R)-3-[3,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name(4R)-3-[3,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137378047
Molecular FormulaC15H18F2N2O3
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name(4R)-3-[3,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESC[C@@H]1CC(=O)NN=C1c1cc(F)c(OCC(C)(C)O)c(F)c1
InChIInChI=1S/C15H18F2N2O3/c1-8-4-12(20)18-19-13(8)9-5-10(16)14(11(17)6-9)22-7-15(2,3)21/h5-6,8,21H,4,7H2,1-3H3,(H,18,20)/t8-/m1/s1
InChIKeyOTLGXCAHKLYWDU-MRVPVSSYSA-N
XLogP1.97
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[3,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of (4R)-3-[3,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 137378047) is (4R)-3-[3,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for (4R)-3-[3,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for (4R)-3-[3,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is C[C@@H]1CC(=O)NN=C1c1cc(F)c(OCC(C)(C)O)c(F)c1.
What is the InChIKey of (4R)-3-[3,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is OTLGXCAHKLYWDU-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H18F2N2O3/c1-8-4-12(20)18-19-13(8)9-5-10(16)14(11(17)6-9)22-7-15(2,3)21/h5-6,8,21H,4,7H2,1-3H3,(H,18,20)/t8-/m1/s1.
What are the key properties of (4R)-3-[3,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
(4R)-3-[3,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 312.32 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[3,5-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137378047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).