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

C13H12ClFN2O2 — CID 90434400

IUPAC1-chloro-2-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=c1c(-c2ccc(F)c(O)c2)c(Cl)n2n1CCCC2
InChIInChI=1S/C13H12ClFN2O2/c14-12-11(8-3-4-9(15)10(18)7-8)13(19)17-6-2-1-5-16(12)17/h3-4,7,18H,1-2,5-6H2
InChIKeyGFPIPCQNLRPZNN-UHFFFAOYSA-N
MW282.70 g/mol
LogP2.61
Rot. Bonds1

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

1-chloro-2-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90434400) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is 1-chloro-2-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name1-chloro-2-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90434400
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC Name1-chloro-2-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=c1c(-c2ccc(F)c(O)c2)c(Cl)n2n1CCCC2
InChIInChI=1S/C13H12ClFN2O2/c14-12-11(8-3-4-9(15)10(18)7-8)13(19)17-6-2-1-5-16(12)17/h3-4,7,18H,1-2,5-6H2
InChIKeyGFPIPCQNLRPZNN-UHFFFAOYSA-N
XLogP2.61
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of 1-chloro-2-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90434400) is 1-chloro-2-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.
What is the SMILES notation for 1-chloro-2-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for 1-chloro-2-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is O=c1c(-c2ccc(F)c(O)c2)c(Cl)n2n1CCCC2.
What is the InChIKey of 1-chloro-2-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is GFPIPCQNLRPZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c14-12-11(8-3-4-9(15)10(18)7-8)13(19)17-6-2-1-5-16(12)17/h3-4,7,18H,1-2,5-6H2.
What are the key properties of 1-chloro-2-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
1-chloro-2-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 282.70 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90434400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).