[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl] acetate

C15H13Cl2FN2O3 — CID 118684315

IUPAC[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl] acetate
SMILESCC(=O)Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C15H13Cl2FN2O3/c1-8(21)23-12-6-9(11(18)7-10(12)16)13-14(17)19-4-2-3-5-20(19)15(13)22/h6-7H,2-5H2,1H3
InChIKeyLULDDVJMZZIOKM-UHFFFAOYSA-N
MW359.18 g/mol
LogP3.48
Rot. Bonds2

About [2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl] acetate

[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl] acetate (PubChem CID 118684315) has the molecular formula C15H13Cl2FN2O3 and a molecular weight of 359.18 g/mol. Its IUPAC name is [2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl] acetate.

Molecular Properties

Compound Name[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl] acetate
PubChem CID118684315
Molecular FormulaC15H13Cl2FN2O3
Molecular Weight359.18 g/mol
Exact Mass358.03
IUPAC Name[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl] acetate
SMILESCC(=O)Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C15H13Cl2FN2O3/c1-8(21)23-12-6-9(11(18)7-10(12)16)13-14(17)19-4-2-3-5-20(19)15(13)22/h6-7H,2-5H2,1H3
InChIKeyLULDDVJMZZIOKM-UHFFFAOYSA-N
XLogP3.48
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434376
1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one
CID 90434745
1-chloro-2-[4-chloro-5-(1,2-diethoxy-2-hydroxyethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 126626702
1-chloro-2-[4-chloro-2-fluoro-5-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434533
1-chloro-2-[4-chloro-5-(2-chloro-6-fluoro-4-methylphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 158455632
1-chloro-2-[4-chloro-2-fluoro-5-(hydroperoxyamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434608
2-(5-but-2-ynoxy-2,4-difluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434562
1-chloro-2-[4-chloro-5-(cyclohexylmethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 159211491
1-chloro-2-[4-chloro-2-fluoro-5-[(4-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 158338898
propyl (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate
CID 90434408
2-(5-but-3-yn-2-yloxy-2,4-difluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434569
1-chloro-2-[4-chloro-2-fluoro-5-[(E)-3-phenylprop-2-enoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434582

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl] acetate?
The IUPAC name of [2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl] acetate (CID 118684315) is [2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl] acetate.
What is the SMILES notation for [2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl] acetate?
The canonical SMILES for [2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl] acetate is CC(=O)Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.
What is the InChIKey of [2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl] acetate?
The InChIKey is LULDDVJMZZIOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2FN2O3/c1-8(21)23-12-6-9(11(18)7-10(12)16)13-14(17)19-4-2-3-5-20(19)15(13)22/h6-7H,2-5H2,1H3.
What are the key properties of [2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl] acetate?
[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl] acetate has a molecular weight of 359.18 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl] acetate is sourced from PubChem (CID 118684315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).