2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-[(3-hydroxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one

C23H19F2N3O4 — CID 66602339

IUPAC2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-[(3-hydroxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
SMILESO=c1[nH]ncc2c1cc(-c1ccc(OC(F)F)c(OC3CC3)c1)n2Cc1cccc(O)c1
InChIInChI=1S/C23H19F2N3O4/c24-23(25)32-20-7-4-14(9-21(20)31-16-5-6-16)18-10-17-19(11-26-27-22(17)30)28(18)12-13-2-1-3-15(29)8-13/h1-4,7-11,16,23,29H,5-6,12H2,(H,27,30)
InChIKeyBLMOFFZCMFUJLK-UHFFFAOYSA-N
MW439.42 g/mol
LogP4.29
Rot. Bonds7

About 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-[(3-hydroxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one

2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-[(3-hydroxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 66602339) has the molecular formula C23H19F2N3O4 and a molecular weight of 439.42 g/mol. Its IUPAC name is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-[(3-hydroxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-[(3-hydroxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
PubChem CID66602339
Molecular FormulaC23H19F2N3O4
Molecular Weight439.42 g/mol
Exact Mass439.13
IUPAC Name2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-[(3-hydroxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
SMILESO=c1[nH]ncc2c1cc(-c1ccc(OC(F)F)c(OC3CC3)c1)n2Cc1cccc(O)c1
InChIInChI=1S/C23H19F2N3O4/c24-23(25)32-20-7-4-14(9-21(20)31-16-5-6-16)18-10-17-19(11-26-27-22(17)30)28(18)12-13-2-1-3-15(29)8-13/h1-4,7-11,16,23,29H,5-6,12H2,(H,27,30)
InChIKeyBLMOFFZCMFUJLK-UHFFFAOYSA-N
XLogP4.29
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-[(3-hydroxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
The IUPAC name of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-[(3-hydroxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one (CID 66602339) is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-[(3-hydroxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one.
What is the SMILES notation for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-[(3-hydroxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-[(3-hydroxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one is O=c1[nH]ncc2c1cc(-c1ccc(OC(F)F)c(OC3CC3)c1)n2Cc1cccc(O)c1.
What is the InChIKey of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-[(3-hydroxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is BLMOFFZCMFUJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O4/c24-23(25)32-20-7-4-14(9-21(20)31-16-5-6-16)18-10-17-19(11-26-27-22(17)30)28(18)12-13-2-1-3-15(29)8-13/h1-4,7-11,16,23,29H,5-6,12H2,(H,27,30).
What are the key properties of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-[(3-hydroxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-[(3-hydroxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 439.42 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-[(3-hydroxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 66602339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).