1-[4-(difluoromethoxy)phenyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one

C22H18F2N4O4 — CID 70225851

IUPAC1-[4-(difluoromethoxy)phenyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one
SMILESO=c1ccn(-c2ccc(OC(F)F)cc2)nc1C1CC=NN1c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H18F2N4O4/c23-22(24)32-16-4-1-14(2-5-16)27-10-8-18(29)21(26-27)17-7-9-25-28(17)15-3-6-19-20(13-15)31-12-11-30-19/h1-6,8-10,13,17,22H,7,11-12H2
InChIKeyIBRNMVIQRPJXRO-UHFFFAOYSA-N
MW440.41 g/mol
LogP3.54
Rot. Bonds5

About 1-[4-(difluoromethoxy)phenyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one

1-[4-(difluoromethoxy)phenyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one (PubChem CID 70225851) has the molecular formula C22H18F2N4O4 and a molecular weight of 440.41 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one
PubChem CID70225851
Molecular FormulaC22H18F2N4O4
Molecular Weight440.41 g/mol
Exact Mass440.13
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one
SMILESO=c1ccn(-c2ccc(OC(F)F)cc2)nc1C1CC=NN1c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H18F2N4O4/c23-22(24)32-16-4-1-14(2-5-16)27-10-8-18(29)21(26-27)17-7-9-25-28(17)15-3-6-19-20(13-15)31-12-11-30-19/h1-6,8-10,13,17,22H,7,11-12H2
InChIKeyIBRNMVIQRPJXRO-UHFFFAOYSA-N
XLogP3.54
TPSA78.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one (CID 70225851) is 1-[4-(difluoromethoxy)phenyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one is O=c1ccn(-c2ccc(OC(F)F)cc2)nc1C1CC=NN1c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one?
The InChIKey is IBRNMVIQRPJXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O4/c23-22(24)32-16-4-1-14(2-5-16)27-10-8-18(29)21(26-27)17-7-9-25-28(17)15-3-6-19-20(13-15)31-12-11-30-19/h1-6,8-10,13,17,22H,7,11-12H2.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one?
1-[4-(difluoromethoxy)phenyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one has a molecular weight of 440.41 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one is sourced from PubChem (CID 70225851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).