3-[4-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]piperazin-1-yl]pyrazine-2-carbonitrile

C20H23N9O — CID 126916371

IUPAC3-[4-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESCc1cc(C)n(-c2ccc(=O)n(CCN3CCN(c4nccnc4C#N)CC3)n2)n1
InChIInChI=1S/C20H23N9O/c1-15-13-16(2)29(24-15)18-3-4-19(30)28(25-18)12-9-26-7-10-27(11-8-26)20-17(14-21)22-5-6-23-20/h3-6,13H,7-12H2,1-2H3
InChIKeyAQBBSIOITLAAPP-UHFFFAOYSA-N
MW405.47 g/mol
LogP0.53
Rot. Bonds5

About 3-[4-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]piperazin-1-yl]pyrazine-2-carbonitrile

3-[4-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]piperazin-1-yl]pyrazine-2-carbonitrile (PubChem CID 126916371) has the molecular formula C20H23N9O and a molecular weight of 405.47 g/mol. Its IUPAC name is 3-[4-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]piperazin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]piperazin-1-yl]pyrazine-2-carbonitrile
PubChem CID126916371
Molecular FormulaC20H23N9O
Molecular Weight405.47 g/mol
Exact Mass405.20
IUPAC Name3-[4-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESCc1cc(C)n(-c2ccc(=O)n(CCN3CCN(c4nccnc4C#N)CC3)n2)n1
InChIInChI=1S/C20H23N9O/c1-15-13-16(2)29(24-15)18-3-4-19(30)28(25-18)12-9-26-7-10-27(11-8-26)20-17(14-21)22-5-6-23-20/h3-6,13H,7-12H2,1-2H3
InChIKeyAQBBSIOITLAAPP-UHFFFAOYSA-N
XLogP0.53
TPSA108.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[2-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]ethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
CID 126916530
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-quinazolin-4-ylpiperazin-1-yl)ethyl]pyridazin-3-one
CID 126916522
6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126916423
6-[4-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]piperazin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione
CID 126916437
3-[4-[2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)ethyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 126915845
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-[(2-methylpyrimidin-4-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 126916471
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-[(2-methyltriazol-4-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 126916451
6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126916384

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[4-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]piperazin-1-yl]pyrazine-2-carbonitrile (CID 126916371) is 3-[4-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]piperazin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[4-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[4-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]piperazin-1-yl]pyrazine-2-carbonitrile is Cc1cc(C)n(-c2ccc(=O)n(CCN3CCN(c4nccnc4C#N)CC3)n2)n1.
What is the InChIKey of 3-[4-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is AQBBSIOITLAAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N9O/c1-15-13-16(2)29(24-15)18-3-4-19(30)28(25-18)12-9-26-7-10-27(11-8-26)20-17(14-21)22-5-6-23-20/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 3-[4-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]piperazin-1-yl]pyrazine-2-carbonitrile?
3-[4-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]piperazin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 405.47 g/mol, XLogP of 0.53, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]piperazin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 126916371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).