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

C21H22ClN7S — CID 90131846

IUPAC5-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole
SMILESCN1CCN(CCn2nc(-c3cncs3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C21H22ClN7S/c1-27-7-9-28(10-8-27)11-12-29-21-17(20(26-29)16-13-23-14-30-16)18(22)19(24-25-21)15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3
InChIKeyAQGKJENSENPLPF-UHFFFAOYSA-N
MW439.98 g/mol
LogP3.52
Rot. Bonds5

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

5-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole (PubChem CID 90131846) has the molecular formula C21H22ClN7S and a molecular weight of 439.98 g/mol. Its IUPAC name is 5-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole
PubChem CID90131846
Molecular FormulaC21H22ClN7S
Molecular Weight439.98 g/mol
Exact Mass439.13
IUPAC Name5-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole
SMILESCN1CCN(CCn2nc(-c3cncs3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C21H22ClN7S/c1-27-7-9-28(10-8-27)11-12-29-21-17(20(26-29)16-13-23-14-30-16)18(22)19(24-25-21)15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3
InChIKeyAQGKJENSENPLPF-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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Related Compounds

2-[Phenyl-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]thiazole
CID 3011483
4-(5-Chlorothiophen-2-yl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine
CID 74767207
N-benzyl-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70682754
N-[(2-chlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70682756
N-[(3-chlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70689057
N-[(3,5-dichlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70691183
N-[(4-chlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70693280
US11186582, Example 195
CID 118479637
US11186582, Example 196
CID 118479682
7-(4-Fluorophenyl)-8-(2-methylpyridin-4-yl)-2-[(1,3-thiazol-4-yl)methyl]-[1,2,4]triazolo[1,5-c] pyrimidin-5-amine
CID 146490615
US11186582, Example 147
CID 118472545
US11186582, Example 109
CID 118472600

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole?
The IUPAC name of 5-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole (CID 90131846) is 5-[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 5-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole?
The canonical SMILES for 5-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole is CN1CCN(CCn2nc(-c3cncs3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.
What is the InChIKey of 5-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole?
The InChIKey is AQGKJENSENPLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7S/c1-27-7-9-28(10-8-27)11-12-29-21-17(20(26-29)16-13-23-14-30-16)18(22)19(24-25-21)15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3.
What are the key properties of 5-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole?
5-[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 5-[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 90131846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).