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

C16H14Cl2N2O2 — CID 90434396

IUPAC1-chloro-2-(4-chloro-3-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESC#CCOc1cc(-c2c(Cl)n3n(c2=O)CCCC3)ccc1Cl
InChIInChI=1S/C16H14Cl2N2O2/c1-2-9-22-13-10-11(5-6-12(13)17)14-15(18)19-7-3-4-8-20(19)16(14)21/h1,5-6,10H,3-4,7-9H2
InChIKeyQEUWYNIAAVOJGB-UHFFFAOYSA-N
MW337.21 g/mol
LogP3.43
Rot. Bonds3

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

1-chloro-2-(4-chloro-3-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90434396) has the molecular formula C16H14Cl2N2O2 and a molecular weight of 337.21 g/mol. Its IUPAC name is 1-chloro-2-(4-chloro-3-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name1-chloro-2-(4-chloro-3-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90434396
Molecular FormulaC16H14Cl2N2O2
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Name1-chloro-2-(4-chloro-3-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESC#CCOc1cc(-c2c(Cl)n3n(c2=O)CCCC3)ccc1Cl
InChIInChI=1S/C16H14Cl2N2O2/c1-2-9-22-13-10-11(5-6-12(13)17)14-15(18)19-7-3-4-8-20(19)16(14)21/h1,5-6,10H,3-4,7-9H2
InChIKeyQEUWYNIAAVOJGB-UHFFFAOYSA-N
XLogP3.43
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 53.43
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-3-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of 1-chloro-2-(4-chloro-3-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90434396) is 1-chloro-2-(4-chloro-3-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-3-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for 1-chloro-2-(4-chloro-3-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is C#CCOc1cc(-c2c(Cl)n3n(c2=O)CCCC3)ccc1Cl.
What is the InChIKey of 1-chloro-2-(4-chloro-3-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is QEUWYNIAAVOJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O2/c1-2-9-22-13-10-11(5-6-12(13)17)14-15(18)19-7-3-4-8-20(19)16(14)21/h1,5-6,10H,3-4,7-9H2.
What are the key properties of 1-chloro-2-(4-chloro-3-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
1-chloro-2-(4-chloro-3-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 337.21 g/mol, XLogP of 3.43, 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-3-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90434396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).