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

C18H18Cl3FN2O3 — CID 118658774

IUPACethyl 2-chloro-3-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propanoate
SMILESCCOC(=O)C(Cl)Cc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C18H18Cl3FN2O3/c1-2-27-18(26)13(20)8-10-7-11(14(22)9-12(10)19)15-16(21)23-5-3-4-6-24(23)17(15)25/h7,9,13H,2-6,8H2,1H3
InChIKeyUQHHXCRLNSWHKJ-UHFFFAOYSA-N
MW435.71 g/mol
LogP4.27
Rot. Bonds5

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

ethyl 2-chloro-3-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propanoate (PubChem CID 118658774) has the molecular formula C18H18Cl3FN2O3 and a molecular weight of 435.71 g/mol. Its IUPAC name is ethyl 2-chloro-3-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propanoate
PubChem CID118658774
Molecular FormulaC18H18Cl3FN2O3
Molecular Weight435.71 g/mol
Exact Mass434.04
IUPAC Nameethyl 2-chloro-3-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propanoate
SMILESCCOC(=O)C(Cl)Cc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C18H18Cl3FN2O3/c1-2-27-18(26)13(20)8-10-7-11(14(22)9-12(10)19)15-16(21)23-5-3-4-6-24(23)17(15)25/h7,9,13H,2-6,8H2,1H3
InChIKeyUQHHXCRLNSWHKJ-UHFFFAOYSA-N
XLogP4.27
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.71
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propanoate?
The IUPAC name of ethyl 2-chloro-3-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propanoate (CID 118658774) is ethyl 2-chloro-3-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 2-chloro-3-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propanoate?
The canonical SMILES for ethyl 2-chloro-3-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propanoate is CCOC(=O)C(Cl)Cc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.
What is the InChIKey of ethyl 2-chloro-3-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propanoate?
The InChIKey is UQHHXCRLNSWHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3FN2O3/c1-2-27-18(26)13(20)8-10-7-11(14(22)9-12(10)19)15-16(21)23-5-3-4-6-24(23)17(15)25/h7,9,13H,2-6,8H2,1H3.
What are the key properties of ethyl 2-chloro-3-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propanoate?
ethyl 2-chloro-3-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propanoate has a molecular weight of 435.71 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propanoate is sourced from PubChem (CID 118658774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).