2-(2-chloro-6-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-1,3-dione

C13H12ClFN2O2 — CID 22417601

IUPAC2-(2-chloro-6-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-1,3-dione
SMILESO=C1C(c2c(F)cccc2Cl)C(=O)N2CCCCN12
InChIInChI=1S/C13H12ClFN2O2/c14-8-4-3-5-9(15)10(8)11-12(18)16-6-1-2-7-17(16)13(11)19/h3-5,11H,1-2,6-7H2
InChIKeyMSHLVNPBCLNSKF-UHFFFAOYSA-N
MW282.70 g/mol
LogP1.94
Rot. Bonds1

About 2-(2-chloro-6-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-1,3-dione

2-(2-chloro-6-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-1,3-dione (PubChem CID 22417601) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-1,3-dione.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-1,3-dione
PubChem CID22417601
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC Name2-(2-chloro-6-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-1,3-dione
SMILESO=C1C(c2c(F)cccc2Cl)C(=O)N2CCCCN12
InChIInChI=1S/C13H12ClFN2O2/c14-8-4-3-5-9(15)10(8)11-12(18)16-6-1-2-7-17(16)13(11)19/h3-5,11H,1-2,6-7H2
InChIKeyMSHLVNPBCLNSKF-UHFFFAOYSA-N
XLogP1.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-1,3-dione?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-1,3-dione (CID 22417601) is 2-(2-chloro-6-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-1,3-dione.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-1,3-dione?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-1,3-dione is O=C1C(c2c(F)cccc2Cl)C(=O)N2CCCCN12.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-1,3-dione?
The InChIKey is MSHLVNPBCLNSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c14-8-4-3-5-9(15)10(8)11-12(18)16-6-1-2-7-17(16)13(11)19/h3-5,11H,1-2,6-7H2.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-1,3-dione?
2-(2-chloro-6-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-1,3-dione has a molecular weight of 282.70 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-1,3-dione is sourced from PubChem (CID 22417601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).