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

C21H22ClN7S — CID 90131850

IUPAC4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpyrazolo[3,4-c]pyridazin-5-yl]-1,3-thiazole
SMILESCN1CCN(CCn2nc(-c3ccccc3)c3c(Cl)c(-c4cscn4)nnc32)CC1
InChIInChI=1S/C21H22ClN7S/c1-27-7-9-28(10-8-27)11-12-29-21-17(19(26-29)15-5-3-2-4-6-15)18(22)20(24-25-21)16-13-30-14-23-16/h2-6,13-14H,7-12H2,1H3
InChIKeyGHJQCIZKOALJCR-UHFFFAOYSA-N
MW439.98 g/mol
LogP3.52
Rot. Bonds5

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

4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpyrazolo[3,4-c]pyridazin-5-yl]-1,3-thiazole (PubChem CID 90131850) has the molecular formula C21H22ClN7S and a molecular weight of 439.98 g/mol. Its IUPAC name is 4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpyrazolo[3,4-c]pyridazin-5-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpyrazolo[3,4-c]pyridazin-5-yl]-1,3-thiazole
PubChem CID90131850
Molecular FormulaC21H22ClN7S
Molecular Weight439.98 g/mol
Exact Mass439.13
IUPAC Name4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpyrazolo[3,4-c]pyridazin-5-yl]-1,3-thiazole
SMILESCN1CCN(CCn2nc(-c3ccccc3)c3c(Cl)c(-c4cscn4)nnc32)CC1
InChIInChI=1S/C21H22ClN7S/c1-27-7-9-28(10-8-27)11-12-29-21-17(19(26-29)15-5-3-2-4-6-15)18(22)20(24-25-21)16-13-30-14-23-16/h2-6,13-14H,7-12H2,1H3
InChIKeyGHJQCIZKOALJCR-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 4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpyrazolo[3,4-c]pyridazin-5-yl]-1,3-thiazole?
The IUPAC name of 4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpyrazolo[3,4-c]pyridazin-5-yl]-1,3-thiazole (CID 90131850) is 4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpyrazolo[3,4-c]pyridazin-5-yl]-1,3-thiazole.
What is the SMILES notation for 4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpyrazolo[3,4-c]pyridazin-5-yl]-1,3-thiazole?
The canonical SMILES for 4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpyrazolo[3,4-c]pyridazin-5-yl]-1,3-thiazole is CN1CCN(CCn2nc(-c3ccccc3)c3c(Cl)c(-c4cscn4)nnc32)CC1.
What is the InChIKey of 4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpyrazolo[3,4-c]pyridazin-5-yl]-1,3-thiazole?
The InChIKey is GHJQCIZKOALJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7S/c1-27-7-9-28(10-8-27)11-12-29-21-17(19(26-29)15-5-3-2-4-6-15)18(22)20(24-25-21)16-13-30-14-23-16/h2-6,13-14H,7-12H2,1H3.
What are the key properties of 4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpyrazolo[3,4-c]pyridazin-5-yl]-1,3-thiazole?
4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpyrazolo[3,4-c]pyridazin-5-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 4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpyrazolo[3,4-c]pyridazin-5-yl]-1,3-thiazole is sourced from PubChem (CID 90131850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).