2-[2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one

C20H25N7O3S — CID 126915553

IUPAC2-[2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one
SMILESCc1nc(S(=O)(=O)N2CCN(CCn3nc(-c4cccnc4)ccc3=O)CC2)cn1C
InChIInChI=1S/C20H25N7O3S/c1-16-22-19(15-24(16)2)31(29,30)26-11-8-25(9-12-26)10-13-27-20(28)6-5-18(23-27)17-4-3-7-21-14-17/h3-7,14-15H,8-13H2,1-2H3
InChIKeyWLDKTWHFNHBEMY-UHFFFAOYSA-N
MW443.53 g/mol
LogP0.35
Rot. Bonds6

About 2-[2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one

2-[2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one (PubChem CID 126915553) has the molecular formula C20H25N7O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one
PubChem CID126915553
Molecular FormulaC20H25N7O3S
Molecular Weight443.53 g/mol
Exact Mass443.17
IUPAC Name2-[2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one
SMILESCc1nc(S(=O)(=O)N2CCN(CCn3nc(-c4cccnc4)ccc3=O)CC2)cn1C
InChIInChI=1S/C20H25N7O3S/c1-16-22-19(15-24(16)2)31(29,30)26-11-8-25(9-12-26)10-13-27-20(28)6-5-18(23-27)17-4-3-7-21-14-17/h3-7,14-15H,8-13H2,1-2H3
InChIKeyWLDKTWHFNHBEMY-UHFFFAOYSA-N
XLogP0.35
TPSA106.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one?
The IUPAC name of 2-[2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one (CID 126915553) is 2-[2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one?
The canonical SMILES for 2-[2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one is Cc1nc(S(=O)(=O)N2CCN(CCn3nc(-c4cccnc4)ccc3=O)CC2)cn1C.
What is the InChIKey of 2-[2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one?
The InChIKey is WLDKTWHFNHBEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3S/c1-16-22-19(15-24(16)2)31(29,30)26-11-8-25(9-12-26)10-13-27-20(28)6-5-18(23-27)17-4-3-7-21-14-17/h3-7,14-15H,8-13H2,1-2H3.
What are the key properties of 2-[2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one?
2-[2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one has a molecular weight of 443.53 g/mol, XLogP of 0.35, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one is sourced from PubChem (CID 126915553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).