1-chloro-2-[4-chloro-5-(1,1-difluoroprop-2-enoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

C16H13Cl2F3N2O2 — CID 90434441

IUPAC1-chloro-2-[4-chloro-5-(1,1-difluoroprop-2-enoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESC=CC(F)(F)Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C16H13Cl2F3N2O2/c1-2-16(20,21)25-12-7-9(11(19)8-10(12)17)13-14(18)22-5-3-4-6-23(22)15(13)24/h2,7-8H,1,3-6H2
InChIKeyDYSBIRFWCQMPOZ-UHFFFAOYSA-N
MW393.19 g/mol
LogP4.71
Rot. Bonds4

About 1-chloro-2-[4-chloro-5-(1,1-difluoroprop-2-enoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

1-chloro-2-[4-chloro-5-(1,1-difluoroprop-2-enoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90434441) has the molecular formula C16H13Cl2F3N2O2 and a molecular weight of 393.19 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-5-(1,1-difluoroprop-2-enoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name1-chloro-2-[4-chloro-5-(1,1-difluoroprop-2-enoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90434441
Molecular FormulaC16H13Cl2F3N2O2
Molecular Weight393.19 g/mol
Exact Mass392.03
IUPAC Name1-chloro-2-[4-chloro-5-(1,1-difluoroprop-2-enoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESC=CC(F)(F)Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C16H13Cl2F3N2O2/c1-2-16(20,21)25-12-7-9(11(19)8-10(12)17)13-14(18)22-5-3-4-6-23(22)15(13)24/h2,7-8H,1,3-6H2
InChIKeyDYSBIRFWCQMPOZ-UHFFFAOYSA-N
XLogP4.71
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.19
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-chloro-5-(1,1-difluoroprop-2-enoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of 1-chloro-2-[4-chloro-5-(1,1-difluoroprop-2-enoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90434441) is 1-chloro-2-[4-chloro-5-(1,1-difluoroprop-2-enoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.
What is the SMILES notation for 1-chloro-2-[4-chloro-5-(1,1-difluoroprop-2-enoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for 1-chloro-2-[4-chloro-5-(1,1-difluoroprop-2-enoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is C=CC(F)(F)Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.
What is the InChIKey of 1-chloro-2-[4-chloro-5-(1,1-difluoroprop-2-enoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is DYSBIRFWCQMPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F3N2O2/c1-2-16(20,21)25-12-7-9(11(19)8-10(12)17)13-14(18)22-5-3-4-6-23(22)15(13)24/h2,7-8H,1,3-6H2.
What are the key properties of 1-chloro-2-[4-chloro-5-(1,1-difluoroprop-2-enoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
1-chloro-2-[4-chloro-5-(1,1-difluoroprop-2-enoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 393.19 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[4-chloro-5-(1,1-difluoroprop-2-enoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90434441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).