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

C14H13Cl2FN2O2 — CID 90434376

IUPAC1-chloro-2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCOc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C14H13Cl2FN2O2/c1-21-11-6-8(10(17)7-9(11)15)12-13(16)18-4-2-3-5-19(18)14(12)20/h6-7H,2-5H2,1H3
InChIKeySUPIRKDPGYPRHH-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.57
Rot. Bonds2

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

1-chloro-2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90434376) has the molecular formula C14H13Cl2FN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 1-chloro-2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name1-chloro-2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90434376
Molecular FormulaC14H13Cl2FN2O2
Molecular Weight331.17 g/mol
Exact Mass330.03
IUPAC Name1-chloro-2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCOc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C14H13Cl2FN2O2/c1-21-11-6-8(10(17)7-9(11)15)12-13(16)18-4-2-3-5-19(18)14(12)20/h6-7H,2-5H2,1H3
InChIKeySUPIRKDPGYPRHH-UHFFFAOYSA-N
XLogP3.57
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl] acetate
CID 118684315
1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one
CID 90434745
2-(2,4-dichloro-5-methoxyphenyl)-1-fluoro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434535
1-chloro-2-[4-chloro-2-fluoro-5-(oxiran-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434533
2-(5-but-2-ynoxy-2,4-difluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434562
1-chloro-2-[4-chloro-5-(1,2-diethoxy-2-hydroxyethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 126626702
1-chloro-2-[4-chloro-5-(2-chloro-6-fluoro-4-methylphenoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 158455632
1-chloro-2-[4-chloro-2-fluoro-5-(hydroperoxyamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434608
2-(5-but-3-yn-2-yloxy-2,4-difluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434569
1-chloro-2-[4-chloro-2-fluoro-5-[(E)-3-phenylprop-2-enoxy]phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434582
1-chloro-2-[4-chloro-5-(cyclohexylmethoxy)-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 159211491
1-chloro-2-(2-fluoro-4-methylphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 118684318

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of 1-chloro-2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90434376) is 1-chloro-2-(4-chloro-2-fluoro-5-methoxyphenyl)-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-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for 1-chloro-2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is COc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.
What is the InChIKey of 1-chloro-2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is SUPIRKDPGYPRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2FN2O2/c1-21-11-6-8(10(17)7-9(11)15)12-13(16)18-4-2-3-5-19(18)14(12)20/h6-7H,2-5H2,1H3.
What are the key properties of 1-chloro-2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
1-chloro-2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 331.17 g/mol, XLogP of 3.57, 2 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-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90434376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).