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

C23H21Cl2FN2O3 — CID 90434428

IUPAC1-chloro-2-[4-chloro-2-fluoro-5-(4-methyl-2-prop-2-enoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESC=CCOc1cc(C)ccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C23H21Cl2FN2O3/c1-3-10-30-20-11-14(2)6-7-18(20)31-19-12-15(17(26)13-16(19)24)21-22(25)27-8-4-5-9-28(27)23(21)29/h3,6-7,11-13H,1,4-5,8-10H2,2H3
InChIKeyIOYPOVLCAKKRND-UHFFFAOYSA-N
MW463.34 g/mol
LogP6.22
Rot. Bonds6

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

1-chloro-2-[4-chloro-2-fluoro-5-(4-methyl-2-prop-2-enoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90434428) has the molecular formula C23H21Cl2FN2O3 and a molecular weight of 463.34 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-2-fluoro-5-(4-methyl-2-prop-2-enoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name1-chloro-2-[4-chloro-2-fluoro-5-(4-methyl-2-prop-2-enoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90434428
Molecular FormulaC23H21Cl2FN2O3
Molecular Weight463.34 g/mol
Exact Mass462.09
IUPAC Name1-chloro-2-[4-chloro-2-fluoro-5-(4-methyl-2-prop-2-enoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESC=CCOc1cc(C)ccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C23H21Cl2FN2O3/c1-3-10-30-20-11-14(2)6-7-18(20)31-19-12-15(17(26)13-16(19)24)21-22(25)27-8-4-5-9-28(27)23(21)29/h3,6-7,11-13H,1,4-5,8-10H2,2H3
InChIKeyIOYPOVLCAKKRND-UHFFFAOYSA-N
XLogP6.22
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.34
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-chloro-2-fluoro-5-(4-methyl-2-prop-2-enoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of 1-chloro-2-[4-chloro-2-fluoro-5-(4-methyl-2-prop-2-enoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90434428) is 1-chloro-2-[4-chloro-2-fluoro-5-(4-methyl-2-prop-2-enoxyphenoxy)phenyl]-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-(4-methyl-2-prop-2-enoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for 1-chloro-2-[4-chloro-2-fluoro-5-(4-methyl-2-prop-2-enoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is C=CCOc1cc(C)ccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.
What is the InChIKey of 1-chloro-2-[4-chloro-2-fluoro-5-(4-methyl-2-prop-2-enoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is IOYPOVLCAKKRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FN2O3/c1-3-10-30-20-11-14(2)6-7-18(20)31-19-12-15(17(26)13-16(19)24)21-22(25)27-8-4-5-9-28(27)23(21)29/h3,6-7,11-13H,1,4-5,8-10H2,2H3.
What are the key properties of 1-chloro-2-[4-chloro-2-fluoro-5-(4-methyl-2-prop-2-enoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
1-chloro-2-[4-chloro-2-fluoro-5-(4-methyl-2-prop-2-enoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 463.34 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[4-chloro-2-fluoro-5-(4-methyl-2-prop-2-enoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90434428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).