1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one

C20H13F3N4O3 — CID 70227578

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one
SMILESO=c1ccn(-c2ccc3c(c2)OC(F)(F)O3)nc1C1CC=NN1c1cccc(F)c1
InChIInChI=1S/C20H13F3N4O3/c21-12-2-1-3-14(10-12)27-15(6-8-24-27)19-16(28)7-9-26(25-19)13-4-5-17-18(11-13)30-20(22,23)29-17/h1-5,7-11,15H,6H2
InChIKeyHSTDTYFFYXMTBF-UHFFFAOYSA-N
MW414.34 g/mol
LogP3.63
Rot. Bonds3

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one (PubChem CID 70227578) has the molecular formula C20H13F3N4O3 and a molecular weight of 414.34 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one
PubChem CID70227578
Molecular FormulaC20H13F3N4O3
Molecular Weight414.34 g/mol
Exact Mass414.09
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one
SMILESO=c1ccn(-c2ccc3c(c2)OC(F)(F)O3)nc1C1CC=NN1c1cccc(F)c1
InChIInChI=1S/C20H13F3N4O3/c21-12-2-1-3-14(10-12)27-15(6-8-24-27)19-16(28)7-9-26(25-19)13-4-5-17-18(11-13)30-20(22,23)29-17/h1-5,7-11,15H,6H2
InChIKeyHSTDTYFFYXMTBF-UHFFFAOYSA-N
XLogP3.63
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one (CID 70227578) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one is O=c1ccn(-c2ccc3c(c2)OC(F)(F)O3)nc1C1CC=NN1c1cccc(F)c1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one?
The InChIKey is HSTDTYFFYXMTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O3/c21-12-2-1-3-14(10-12)27-15(6-8-24-27)19-16(28)7-9-26(25-19)13-4-5-17-18(11-13)30-20(22,23)29-17/h1-5,7-11,15H,6H2.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one has a molecular weight of 414.34 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]pyridazin-4-one is sourced from PubChem (CID 70227578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).