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2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one

C21H21N7O2S — CID 126916069

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one
SMILESO=C(c1nc2ccccc2s1)N1CCN(CCn2nc(-n3cccn3)ccc2=O)CC1
InChIInChI=1S/C21H21N7O2S/c29-19-7-6-18(27-9-3-8-22-27)24-28(19)15-12-25-10-13-26(14-11-25)21(30)20-23-16-4-1-2-5-17(16)31-20/h1-9H,10-15H2
InChIKeyPOQHIQCOZQURLB-UHFFFAOYSA-N
MW435.51 g/mol
LogP1.50
Rot. Bonds5

About 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one

2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one (PubChem CID 126916069) has the molecular formula C21H21N7O2S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one
PubChem CID126916069
Molecular FormulaC21H21N7O2S
Molecular Weight435.51 g/mol
Exact Mass435.15
IUPAC Name2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one
SMILESO=C(c1nc2ccccc2s1)N1CCN(CCn2nc(-n3cccn3)ccc2=O)CC1
InChIInChI=1S/C21H21N7O2S/c29-19-7-6-18(27-9-3-8-22-27)24-28(19)15-12-25-10-13-26(14-11-25)21(30)20-23-16-4-1-2-5-17(16)31-20/h1-9H,10-15H2
InChIKeyPOQHIQCOZQURLB-UHFFFAOYSA-N
XLogP1.50
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one?
The IUPAC name of 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one (CID 126916069) is 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one?
The canonical SMILES for 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one is O=C(c1nc2ccccc2s1)N1CCN(CCn2nc(-n3cccn3)ccc2=O)CC1.
What is the InChIKey of 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one?
The InChIKey is POQHIQCOZQURLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2S/c29-19-7-6-18(27-9-3-8-22-27)24-28(19)15-12-25-10-13-26(14-11-25)21(30)20-23-16-4-1-2-5-17(16)31-20/h1-9H,10-15H2.
What are the key properties of 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one?
2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one has a molecular weight of 435.51 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one is sourced from PubChem (CID 126916069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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