1-chloro-2-[4-chloro-2-fluoro-5-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

C16H15Cl2FN2O3 — CID 90434533

IUPAC1-chloro-2-[4-chloro-2-fluoro-5-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=c1c(-c2cc(OCC3CO3)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C16H15Cl2FN2O3/c17-11-6-12(19)10(5-13(11)24-8-9-7-23-9)14-15(18)20-3-1-2-4-21(20)16(14)22/h5-6,9H,1-4,7-8H2
InChIKeyCLAQUXKSKZFSDN-UHFFFAOYSA-N
MW373.21 g/mol
LogP3.33
Rot. Bonds4

About 1-chloro-2-[4-chloro-2-fluoro-5-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

1-chloro-2-[4-chloro-2-fluoro-5-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90434533) has the molecular formula C16H15Cl2FN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-2-fluoro-5-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name1-chloro-2-[4-chloro-2-fluoro-5-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90434533
Molecular FormulaC16H15Cl2FN2O3
Molecular Weight373.21 g/mol
Exact Mass372.04
IUPAC Name1-chloro-2-[4-chloro-2-fluoro-5-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=c1c(-c2cc(OCC3CO3)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C16H15Cl2FN2O3/c17-11-6-12(19)10(5-13(11)24-8-9-7-23-9)14-15(18)20-3-1-2-4-21(20)16(14)22/h5-6,9H,1-4,7-8H2
InChIKeyCLAQUXKSKZFSDN-UHFFFAOYSA-N
XLogP3.33
TPSA48.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-chloro-2-fluoro-5-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of 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) is 1-chloro-2-[4-chloro-2-fluoro-5-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.
What is the SMILES notation for 1-chloro-2-[4-chloro-2-fluoro-5-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for 1-chloro-2-[4-chloro-2-fluoro-5-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is O=c1c(-c2cc(OCC3CO3)c(Cl)cc2F)c(Cl)n2n1CCCC2.
What is the InChIKey of 1-chloro-2-[4-chloro-2-fluoro-5-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is CLAQUXKSKZFSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2FN2O3/c17-11-6-12(19)10(5-13(11)24-8-9-7-23-9)14-15(18)20-3-1-2-4-21(20)16(14)22/h5-6,9H,1-4,7-8H2.
What are the key properties of 1-chloro-2-[4-chloro-2-fluoro-5-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
1-chloro-2-[4-chloro-2-fluoro-5-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 373.21 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[4-chloro-2-fluoro-5-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90434533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).