2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hexyl-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one

C22H25F2N3O3 — CID 135845012

IUPAC2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hexyl-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one
SMILESCCCCCCc1c(-c2ccc(OC(F)F)c(OC3CC3)c2)[nH]c2cn[nH]c(=O)c12
InChIInChI=1S/C22H25F2N3O3/c1-2-3-4-5-6-15-19-16(12-25-27-21(19)28)26-20(15)13-7-10-17(30-22(23)24)18(11-13)29-14-8-9-14/h7,10-12,14,22,26H,2-6,8-9H2,1H3,(H,27,28)
InChIKeyNKVUZNOHCIPQPU-UHFFFAOYSA-N
MW417.46 g/mol
LogP5.18
Rot. Bonds10

About 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hexyl-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one

2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hexyl-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one (PubChem CID 135845012) has the molecular formula C22H25F2N3O3 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hexyl-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hexyl-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one
PubChem CID135845012
Molecular FormulaC22H25F2N3O3
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hexyl-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one
SMILESCCCCCCc1c(-c2ccc(OC(F)F)c(OC3CC3)c2)[nH]c2cn[nH]c(=O)c12
InChIInChI=1S/C22H25F2N3O3/c1-2-3-4-5-6-15-19-16(12-25-27-21(19)28)26-20(15)13-7-10-17(30-22(23)24)18(11-13)29-14-8-9-14/h7,10-12,14,22,26H,2-6,8-9H2,1H3,(H,27,28)
InChIKeyNKVUZNOHCIPQPU-UHFFFAOYSA-N
XLogP5.18
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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]-1-(4-methylpent-2-ynyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 152742849
1-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hydroxyphenyl]methyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 66602337
4,5-dipentyl-1H-pyridazin-6-one
CID 174602267
3-chloro-2-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one
CID 135845052
3-cyclopropyl-2-[8-(difluoromethoxy)-2,2-dimethylchromen-5-yl]-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one
CID 135620479
3-[4-(difluoromethoxy)-3-methoxyphenyl]-4-ethyl-4,5-dihydro-1H-pyridazin-6-one
CID 18623396
4-(3-cyclopentyloxy-4-methoxyphenyl)-1H-pyridazin-6-one
CID 25133793
4-[2-(3,4-diethoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4315259
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
ethyl 3-[5-(4-hexylphenyl)-1H-pyrazol-4-yl]propanoate
CID 15728898
2-[2-cyclopropyl-8-(difluoromethoxy)-2H-chromen-5-yl]-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one
CID 135620483

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hexyl-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one?
The IUPAC name of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hexyl-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one (CID 135845012) is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hexyl-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one.
What is the SMILES notation for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hexyl-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hexyl-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one is CCCCCCc1c(-c2ccc(OC(F)F)c(OC3CC3)c2)[nH]c2cn[nH]c(=O)c12.
What is the InChIKey of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hexyl-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is NKVUZNOHCIPQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O3/c1-2-3-4-5-6-15-19-16(12-25-27-21(19)28)26-20(15)13-7-10-17(30-22(23)24)18(11-13)29-14-8-9-14/h7,10-12,14,22,26H,2-6,8-9H2,1H3,(H,27,28).
What are the key properties of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hexyl-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one?
2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hexyl-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 417.46 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hexyl-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 135845012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).