6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-[(2-methylpyrimidin-4-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one

C21H28N8O — CID 126916471

IUPAC6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-[(2-methylpyrimidin-4-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one
SMILESCc1cc(C)n(-c2ccc(=O)n(CCN3CCN(Cc4ccnc(C)n4)CC3)n2)n1
InChIInChI=1S/C21H28N8O/c1-16-14-17(2)29(24-16)20-4-5-21(30)28(25-20)13-12-26-8-10-27(11-9-26)15-19-6-7-22-18(3)23-19/h4-7,14H,8-13,15H2,1-3H3
InChIKeyBXUXJIBHKBTDJO-UHFFFAOYSA-N
MW408.51 g/mol
LogP0.96
Rot. Bonds6

About 6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-[(2-methylpyrimidin-4-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one

6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-[(2-methylpyrimidin-4-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one (PubChem CID 126916471) has the molecular formula C21H28N8O and a molecular weight of 408.51 g/mol. Its IUPAC name is 6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-[(2-methylpyrimidin-4-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-[(2-methylpyrimidin-4-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one
PubChem CID126916471
Molecular FormulaC21H28N8O
Molecular Weight408.51 g/mol
Exact Mass408.24
IUPAC Name6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-[(2-methylpyrimidin-4-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one
SMILESCc1cc(C)n(-c2ccc(=O)n(CCN3CCN(Cc4ccnc(C)n4)CC3)n2)n1
InChIInChI=1S/C21H28N8O/c1-16-14-17(2)29(24-16)20-4-5-21(30)28(25-20)13-12-26-8-10-27(11-9-26)15-19-6-7-22-18(3)23-19/h4-7,14H,8-13,15H2,1-3H3
InChIKeyBXUXJIBHKBTDJO-UHFFFAOYSA-N
XLogP0.96
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-[(2-methyltriazol-4-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 126916451
6-methyl-2-[2-[4-[(2-methylpyrimidin-4-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 126913735
6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 126916489
6-(3,5-dimethylpyrazol-1-yl)-2-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]pyridazin-3-one
CID 126916410
6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126916533
6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126916428
6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-ylmethyl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126916495
2-[2-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]ethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
CID 126916530
3-[4-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 126916371
6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-(2-methylpyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126916583
6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126916423
2-[2-[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperazin-1-yl]ethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
CID 126916457

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-[(2-methylpyrimidin-4-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one?
The IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-[(2-methylpyrimidin-4-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one (CID 126916471) is 6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-[(2-methylpyrimidin-4-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one.
What is the SMILES notation for 6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-[(2-methylpyrimidin-4-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one?
The canonical SMILES for 6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-[(2-methylpyrimidin-4-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one is Cc1cc(C)n(-c2ccc(=O)n(CCN3CCN(Cc4ccnc(C)n4)CC3)n2)n1.
What is the InChIKey of 6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-[(2-methylpyrimidin-4-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one?
The InChIKey is BXUXJIBHKBTDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O/c1-16-14-17(2)29(24-16)20-4-5-21(30)28(25-20)13-12-26-8-10-27(11-9-26)15-19-6-7-22-18(3)23-19/h4-7,14H,8-13,15H2,1-3H3.
What are the key properties of 6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-[(2-methylpyrimidin-4-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one?
6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-[(2-methylpyrimidin-4-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one has a molecular weight of 408.51 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-[(2-methylpyrimidin-4-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one is sourced from PubChem (CID 126916471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).