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

C23H22ClN5O3S — CID 135258098

IUPAC2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanol
SMILESO=S1(=O)CCN(C(O)Cn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C23H22ClN5O3S/c24-20-19-21(16-7-3-1-4-8-16)27-29(15-18(30)28-11-13-33(31,32)14-12-28)23(19)26-25-22(20)17-9-5-2-6-10-17/h1-10,18,30H,11-15H2
InChIKeyBDLSLTNEDQQLHE-UHFFFAOYSA-N
MW483.98 g/mol
LogP2.86
Rot. Bonds5

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

2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanol (PubChem CID 135258098) has the molecular formula C23H22ClN5O3S and a molecular weight of 483.98 g/mol. Its IUPAC name is 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanol.

Molecular Properties

Compound Name2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanol
PubChem CID135258098
Molecular FormulaC23H22ClN5O3S
Molecular Weight483.98 g/mol
Exact Mass483.11
IUPAC Name2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanol
SMILESO=S1(=O)CCN(C(O)Cn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C23H22ClN5O3S/c24-20-19-21(16-7-3-1-4-8-16)27-29(15-18(30)28-11-13-33(31,32)14-12-28)23(19)26-25-22(20)17-9-5-2-6-10-17/h1-10,18,30H,11-15H2
InChIKeyBDLSLTNEDQQLHE-UHFFFAOYSA-N
XLogP2.86
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(1,1-dioxo-1,4-thiazinan-4-yl)ethanol?
The IUPAC name of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanol (CID 135258098) is 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanol.
What is the SMILES notation for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanol?
The canonical SMILES for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanol is O=S1(=O)CCN(C(O)Cn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.
What is the InChIKey of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanol?
The InChIKey is BDLSLTNEDQQLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3S/c24-20-19-21(16-7-3-1-4-8-16)27-29(15-18(30)28-11-13-33(31,32)14-12-28)23(19)26-25-22(20)17-9-5-2-6-10-17/h1-10,18,30H,11-15H2.
What are the key properties of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanol?
2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanol has a molecular weight of 483.98 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-(1,1-dioxo-1,4-thiazinan-4-yl)ethanol is sourced from PubChem (CID 135258098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).