2-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole

C21H22ClN7S — CID 90131842

IUPAC2-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole
SMILESCN1CCN(CCn2nc(-c3nccs3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C21H22ClN7S/c1-27-8-10-28(11-9-27)12-13-29-20-16(19(26-29)21-23-7-14-30-21)17(22)18(24-25-20)15-5-3-2-4-6-15/h2-7,14H,8-13H2,1H3
InChIKeyAVSSPRWPSDDZDK-UHFFFAOYSA-N
MW439.98 g/mol
LogP3.52
Rot. Bonds5

About 2-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole

2-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole (PubChem CID 90131842) has the molecular formula C21H22ClN7S and a molecular weight of 439.98 g/mol. Its IUPAC name is 2-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole
PubChem CID90131842
Molecular FormulaC21H22ClN7S
Molecular Weight439.98 g/mol
Exact Mass439.13
IUPAC Name2-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole
SMILESCN1CCN(CCn2nc(-c3nccs3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C21H22ClN7S/c1-27-8-10-28(11-9-27)12-13-29-20-16(19(26-29)21-23-7-14-30-21)17(22)18(24-25-20)15-5-3-2-4-6-15/h2-7,14H,8-13H2,1H3
InChIKeyAVSSPRWPSDDZDK-UHFFFAOYSA-N
XLogP3.52
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.98
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole?
The IUPAC name of 2-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole (CID 90131842) is 2-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole is CN1CCN(CCn2nc(-c3nccs3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.
What is the InChIKey of 2-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole?
The InChIKey is AVSSPRWPSDDZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7S/c1-27-8-10-28(11-9-27)12-13-29-20-16(19(26-29)21-23-7-14-30-21)17(22)18(24-25-20)15-5-3-2-4-6-15/h2-7,14H,8-13H2,1H3.
What are the key properties of 2-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole?
2-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole has a molecular weight of 439.98 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole is sourced from PubChem (CID 90131842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).