1-ethyl-4-[3-(4-ethylsulfonyl-2-methoxyphenyl)-4-fluorophenyl]pyrazolo[5,4-c]pyridazine

C22H21FN4O3S — CID 129235092

IUPAC1-ethyl-4-[3-(4-ethylsulfonyl-2-methoxyphenyl)-4-fluorophenyl]pyrazolo[5,4-c]pyridazine
SMILESCCn1ncc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)CC)cc4OC)c3)cnnc21
InChIInChI=1S/C22H21FN4O3S/c1-4-27-22-19(13-25-27)18(12-24-26-22)14-6-9-20(23)17(10-14)16-8-7-15(11-21(16)30-3)31(28,29)5-2/h6-13H,4-5H2,1-3H3
InChIKeyIEXJRIFNHYZBEE-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.12
Rot. Bonds6

About 1-ethyl-4-[3-(4-ethylsulfonyl-2-methoxyphenyl)-4-fluorophenyl]pyrazolo[5,4-c]pyridazine

1-ethyl-4-[3-(4-ethylsulfonyl-2-methoxyphenyl)-4-fluorophenyl]pyrazolo[5,4-c]pyridazine (PubChem CID 129235092) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-ethyl-4-[3-(4-ethylsulfonyl-2-methoxyphenyl)-4-fluorophenyl]pyrazolo[5,4-c]pyridazine.

Molecular Properties

Compound Name1-ethyl-4-[3-(4-ethylsulfonyl-2-methoxyphenyl)-4-fluorophenyl]pyrazolo[5,4-c]pyridazine
PubChem CID129235092
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name1-ethyl-4-[3-(4-ethylsulfonyl-2-methoxyphenyl)-4-fluorophenyl]pyrazolo[5,4-c]pyridazine
SMILESCCn1ncc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)CC)cc4OC)c3)cnnc21
InChIInChI=1S/C22H21FN4O3S/c1-4-27-22-19(13-25-27)18(12-24-26-22)14-6-9-20(23)17(10-14)16-8-7-15(11-21(16)30-3)31(28,29)5-2/h6-13H,4-5H2,1-3H3
InChIKeyIEXJRIFNHYZBEE-UHFFFAOYSA-N
XLogP4.12
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[3-(4-ethylsulfonyl-2-methoxyphenyl)-4-fluorophenyl]pyrazolo[5,4-c]pyridazine?
The IUPAC name of 1-ethyl-4-[3-(4-ethylsulfonyl-2-methoxyphenyl)-4-fluorophenyl]pyrazolo[5,4-c]pyridazine (CID 129235092) is 1-ethyl-4-[3-(4-ethylsulfonyl-2-methoxyphenyl)-4-fluorophenyl]pyrazolo[5,4-c]pyridazine.
What is the SMILES notation for 1-ethyl-4-[3-(4-ethylsulfonyl-2-methoxyphenyl)-4-fluorophenyl]pyrazolo[5,4-c]pyridazine?
The canonical SMILES for 1-ethyl-4-[3-(4-ethylsulfonyl-2-methoxyphenyl)-4-fluorophenyl]pyrazolo[5,4-c]pyridazine is CCn1ncc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)CC)cc4OC)c3)cnnc21.
What is the InChIKey of 1-ethyl-4-[3-(4-ethylsulfonyl-2-methoxyphenyl)-4-fluorophenyl]pyrazolo[5,4-c]pyridazine?
The InChIKey is IEXJRIFNHYZBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-4-27-22-19(13-25-27)18(12-24-26-22)14-6-9-20(23)17(10-14)16-8-7-15(11-21(16)30-3)31(28,29)5-2/h6-13H,4-5H2,1-3H3.
What are the key properties of 1-ethyl-4-[3-(4-ethylsulfonyl-2-methoxyphenyl)-4-fluorophenyl]pyrazolo[5,4-c]pyridazine?
1-ethyl-4-[3-(4-ethylsulfonyl-2-methoxyphenyl)-4-fluorophenyl]pyrazolo[5,4-c]pyridazine has a molecular weight of 440.50 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[3-(4-ethylsulfonyl-2-methoxyphenyl)-4-fluorophenyl]pyrazolo[5,4-c]pyridazine is sourced from PubChem (CID 129235092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).