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

C13H12Cl2FN3O3 — CID 90434608

IUPAC1-chloro-2-[4-chloro-2-fluoro-5-(hydroperoxyamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=c1c(-c2cc(NOO)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C13H12Cl2FN3O3/c14-8-6-9(16)7(5-10(8)17-22-21)11-12(15)18-3-1-2-4-19(18)13(11)20/h5-6,17,21H,1-4H2
InChIKeyQEGQRCBXUWYKKB-UHFFFAOYSA-N
MW348.16 g/mol
LogP3.37
Rot. Bonds3

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

1-chloro-2-[4-chloro-2-fluoro-5-(hydroperoxyamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90434608) has the molecular formula C13H12Cl2FN3O3 and a molecular weight of 348.16 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-2-fluoro-5-(hydroperoxyamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name1-chloro-2-[4-chloro-2-fluoro-5-(hydroperoxyamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90434608
Molecular FormulaC13H12Cl2FN3O3
Molecular Weight348.16 g/mol
Exact Mass347.02
IUPAC Name1-chloro-2-[4-chloro-2-fluoro-5-(hydroperoxyamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=c1c(-c2cc(NOO)c(Cl)cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C13H12Cl2FN3O3/c14-8-6-9(16)7(5-10(8)17-22-21)11-12(15)18-3-1-2-4-19(18)13(11)20/h5-6,17,21H,1-4H2
InChIKeyQEGQRCBXUWYKKB-UHFFFAOYSA-N
XLogP3.37
TPSA68.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-chloro-2-fluoro-5-(hydroperoxyamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of 1-chloro-2-[4-chloro-2-fluoro-5-(hydroperoxyamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90434608) is 1-chloro-2-[4-chloro-2-fluoro-5-(hydroperoxyamino)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-(hydroperoxyamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for 1-chloro-2-[4-chloro-2-fluoro-5-(hydroperoxyamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is O=c1c(-c2cc(NOO)c(Cl)cc2F)c(Cl)n2n1CCCC2.
What is the InChIKey of 1-chloro-2-[4-chloro-2-fluoro-5-(hydroperoxyamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is QEGQRCBXUWYKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2FN3O3/c14-8-6-9(16)7(5-10(8)17-22-21)11-12(15)18-3-1-2-4-19(18)13(11)20/h5-6,17,21H,1-4H2.
What are the key properties of 1-chloro-2-[4-chloro-2-fluoro-5-(hydroperoxyamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
1-chloro-2-[4-chloro-2-fluoro-5-(hydroperoxyamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 348.16 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[4-chloro-2-fluoro-5-(hydroperoxyamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90434608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).