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

C23H19F2N3O4 — CID 66602337

IUPAC1-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hydroxyphenyl]methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
SMILESO=c1[nH]ncc2c1ccn2Cc1cccc(O)c1-c1ccc(OC(F)F)c(OC2CC2)c1
InChIInChI=1S/C23H19F2N3O4/c24-23(25)32-19-7-4-13(10-20(19)31-15-5-6-15)21-14(2-1-3-18(21)29)12-28-9-8-16-17(28)11-26-27-22(16)30/h1-4,7-11,15,23,29H,5-6,12H2,(H,27,30)
InChIKeyFCTKODYXARYKPQ-UHFFFAOYSA-N
MW439.42 g/mol
LogP4.29
Rot. Bonds7

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

1-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hydroxyphenyl]methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 66602337) has the molecular formula C23H19F2N3O4 and a molecular weight of 439.42 g/mol. Its IUPAC name is 1-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hydroxyphenyl]methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name1-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hydroxyphenyl]methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
PubChem CID66602337
Molecular FormulaC23H19F2N3O4
Molecular Weight439.42 g/mol
Exact Mass439.13
IUPAC Name1-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hydroxyphenyl]methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
SMILESO=c1[nH]ncc2c1ccn2Cc1cccc(O)c1-c1ccc(OC(F)F)c(OC2CC2)c1
InChIInChI=1S/C23H19F2N3O4/c24-23(25)32-19-7-4-13(10-20(19)31-15-5-6-15)21-14(2-1-3-18(21)29)12-28-9-8-16-17(28)11-26-27-22(16)30/h1-4,7-11,15,23,29H,5-6,12H2,(H,27,30)
InChIKeyFCTKODYXARYKPQ-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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Related Compounds

2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-(4-methylpent-2-ynyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 152742849
2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-iodo-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 66602914
2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hexyl-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one
CID 135845012
1-ethyl-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 141180271
1-[(5-chloro-2-cyclopentyloxyphenyl)methyl]indole-4-carboxylic acid
CID 89444476
4-(3-cyclopentyloxy-4-methoxyphenyl)-1H-pyridazin-6-one
CID 25133793
2-[3-[4-(difluoromethoxy)-3-[(3R)-oxolan-3-yl]oxyphenyl]pyrazol-1-yl]acetic acid
CID 58883402
2-[4-[(4-ethyl-1H-indazol-5-yl)oxy]cyclohexyl]isoindole-1,3-dione
CID 18447549
(1S)-2-[4-(difluoromethoxy)-3-[[6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]cyclopentane-1-carbonitrile
CID 122629480
trans-(1S,2R)-2-[4-(difluoromethoxy)-3-[[6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]cyclopentane-1-carbonitrile
CID 122632370
2-[2-cyclopropyl-8-(difluoromethoxy)-2H-chromen-5-yl]-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one
CID 135620483
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one
CID 145171636

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hydroxyphenyl]methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
The IUPAC name of 1-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hydroxyphenyl]methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one (CID 66602337) is 1-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hydroxyphenyl]methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one.
What is the SMILES notation for 1-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hydroxyphenyl]methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 1-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hydroxyphenyl]methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one is O=c1[nH]ncc2c1ccn2Cc1cccc(O)c1-c1ccc(OC(F)F)c(OC2CC2)c1.
What is the InChIKey of 1-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hydroxyphenyl]methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is FCTKODYXARYKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O4/c24-23(25)32-19-7-4-13(10-20(19)31-15-5-6-15)21-14(2-1-3-18(21)29)12-28-9-8-16-17(28)11-26-27-22(16)30/h1-4,7-11,15,23,29H,5-6,12H2,(H,27,30).
What are the key properties of 1-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hydroxyphenyl]methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
1-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-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 1-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hydroxyphenyl]methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 66602337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).