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

C22H21F2N3O3 — CID 152742849

IUPAC2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-(4-methylpent-2-ynyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
SMILESCC(C)C#CCn1c(-c2ccc(OC(F)F)c(OC3CC3)c2)cc2c(=O)[nH]ncc21
InChIInChI=1S/C22H21F2N3O3/c1-13(2)4-3-9-27-17(11-16-18(27)12-25-26-21(16)28)14-5-8-19(30-22(23)24)20(10-14)29-15-6-7-15/h5,8,10-13,15,22H,6-7,9H2,1-2H3,(H,26,28)
InChIKeyZZYYAEHRCCZWOQ-UHFFFAOYSA-N
MW413.42 g/mol
LogP4.19
Rot. Bonds6

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

2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-(4-methylpent-2-ynyl)-5H-pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 152742849) has the molecular formula C22H21F2N3O3 and a molecular weight of 413.42 g/mol. Its IUPAC name is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-(4-methylpent-2-ynyl)-5H-pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-(4-methylpent-2-ynyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
PubChem CID152742849
Molecular FormulaC22H21F2N3O3
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC Name2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-(4-methylpent-2-ynyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
SMILESCC(C)C#CCn1c(-c2ccc(OC(F)F)c(OC3CC3)c2)cc2c(=O)[nH]ncc21
InChIInChI=1S/C22H21F2N3O3/c1-13(2)4-3-9-27-17(11-16-18(27)12-25-26-21(16)28)14-5-8-19(30-22(23)24)20(10-14)29-15-6-7-15/h5,8,10-13,15,22H,6-7,9H2,1-2H3,(H,26,28)
InChIKeyZZYYAEHRCCZWOQ-UHFFFAOYSA-N
XLogP4.19
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hydroxyphenyl]methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 66602337
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
2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-pent-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
CID 66602674
4-(3-cyclopentyloxy-4-methoxyphenyl)-1H-pyridazin-6-one
CID 25133793
2-[4-[(4-ethyl-1H-indazol-5-yl)oxy]cyclohexyl]isoindole-1,3-dione
CID 18447549
2-[2-cyclopropyl-8-(difluoromethoxy)-2H-chromen-5-yl]-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one
CID 135620483
ethyl 5-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-formyl-4-[(6-methoxy-2-pyridinyl)methyl]-1-(phenylmethoxymethyl)pyrrole-3-carboxylate
CID 86627049
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 51391247
2-[3-(cyclobutylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole
CID 141172015
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride
CID 120835674
5-[4-(difluoromethoxy)-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
CID 166746089

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-(4-methylpent-2-ynyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?
The IUPAC name of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-(4-methylpent-2-ynyl)-5H-pyrrolo[2,3-d]pyridazin-4-one (CID 152742849) is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-(4-methylpent-2-ynyl)-5H-pyrrolo[2,3-d]pyridazin-4-one.
What is the SMILES notation for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-(4-methylpent-2-ynyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-(4-methylpent-2-ynyl)-5H-pyrrolo[2,3-d]pyridazin-4-one is CC(C)C#CCn1c(-c2ccc(OC(F)F)c(OC3CC3)c2)cc2c(=O)[nH]ncc21.
What is the InChIKey of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-(4-methylpent-2-ynyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is ZZYYAEHRCCZWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3/c1-13(2)4-3-9-27-17(11-16-18(27)12-25-26-21(16)28)14-5-8-19(30-22(23)24)20(10-14)29-15-6-7-15/h5,8,10-13,15,22H,6-7,9H2,1-2H3,(H,26,28).
What are the key properties of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-(4-methylpent-2-ynyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?
2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-(4-methylpent-2-ynyl)-5H-pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 413.42 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-(4-methylpent-2-ynyl)-5H-pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 152742849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).