2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1-oxo-1,4-thiazinan-4-yl)ethanone

C23H20ClN5O2S — CID 126587200

IUPAC2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
SMILESO=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCS(=O)CC1
InChIInChI=1S/C23H20ClN5O2S/c24-20-19-21(16-7-3-1-4-8-16)27-29(15-18(30)28-11-13-32(31)14-12-28)23(19)26-25-22(20)17-9-5-2-6-10-17/h1-10H,11-15H2
InChIKeyFRTUHBODKDLVPX-UHFFFAOYSA-N
MW465.97 g/mol
LogP3.40
Rot. Bonds4

About 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1-oxo-1,4-thiazinan-4-yl)ethanone

2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1-oxo-1,4-thiazinan-4-yl)ethanone (PubChem CID 126587200) has the molecular formula C23H20ClN5O2S and a molecular weight of 465.97 g/mol. Its IUPAC name is 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1-oxo-1,4-thiazinan-4-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
PubChem CID126587200
Molecular FormulaC23H20ClN5O2S
Molecular Weight465.97 g/mol
Exact Mass465.10
IUPAC Name2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
SMILESO=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCS(=O)CC1
InChIInChI=1S/C23H20ClN5O2S/c24-20-19-21(16-7-3-1-4-8-16)27-29(15-18(30)28-11-13-32(31)14-12-28)23(19)26-25-22(20)17-9-5-2-6-10-17/h1-10H,11-15H2
InChIKeyFRTUHBODKDLVPX-UHFFFAOYSA-N
XLogP3.40
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.97
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1-oxo-1,4-thiazinan-4-yl)ethanone?
The IUPAC name of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1-oxo-1,4-thiazinan-4-yl)ethanone (CID 126587200) is 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1-oxo-1,4-thiazinan-4-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1-oxo-1,4-thiazinan-4-yl)ethanone?
The canonical SMILES for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1-oxo-1,4-thiazinan-4-yl)ethanone is O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCS(=O)CC1.
What is the InChIKey of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1-oxo-1,4-thiazinan-4-yl)ethanone?
The InChIKey is FRTUHBODKDLVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2S/c24-20-19-21(16-7-3-1-4-8-16)27-29(15-18(30)28-11-13-32(31)14-12-28)23(19)26-25-22(20)17-9-5-2-6-10-17/h1-10H,11-15H2.
What are the key properties of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1-oxo-1,4-thiazinan-4-yl)ethanone?
2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1-oxo-1,4-thiazinan-4-yl)ethanone has a molecular weight of 465.97 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1-oxo-1,4-thiazinan-4-yl)ethanone is sourced from PubChem (CID 126587200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).