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

C16H13Cl2FN2O2 — CID 90434379

IUPAC1-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESC#CCOc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C16H13Cl2FN2O2/c1-2-7-23-13-8-10(12(19)9-11(13)17)14-15(18)20-5-3-4-6-21(20)16(14)22/h1,8-9H,3-7H2
InChIKeyNYRMFGNKZWZUHF-UHFFFAOYSA-N
MW355.20 g/mol
LogP3.57
Rot. Bonds3

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

1-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90434379) has the molecular formula C16H13Cl2FN2O2 and a molecular weight of 355.20 g/mol. Its IUPAC name is 1-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name1-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90434379
Molecular FormulaC16H13Cl2FN2O2
Molecular Weight355.20 g/mol
Exact Mass354.03
IUPAC Name1-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESC#CCOc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C16H13Cl2FN2O2/c1-2-7-23-13-8-10(12(19)9-11(13)17)14-15(18)20-5-3-4-6-21(20)16(14)22/h1,8-9H,3-7H2
InChIKeyNYRMFGNKZWZUHF-UHFFFAOYSA-N
XLogP3.57
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of 1-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90434379) is 1-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-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-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for 1-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is C#CCOc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.
What is the InChIKey of 1-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is NYRMFGNKZWZUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN2O2/c1-2-7-23-13-8-10(12(19)9-11(13)17)14-15(18)20-5-3-4-6-21(20)16(14)22/h1,8-9H,3-7H2.
What are the key properties of 1-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
1-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 355.20 g/mol, XLogP of 3.57, 3 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-2-fluoro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90434379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).