4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile

C19H19N7O2S — CID 122337914

IUPAC4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc(-n2cccn2)n1
InChIInChI=1S/C19H19N7O2S/c1-15-22-18(13-19(23-15)26-8-2-7-21-26)24-9-11-25(12-10-24)29(27,28)17-5-3-16(14-20)4-6-17/h2-8,13H,9-12H2,1H3
InChIKeyGTWHJNLBHJUPJP-UHFFFAOYSA-N
MW409.48 g/mol
LogP1.35
Rot. Bonds4

About 4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile

4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 122337914) has the molecular formula C19H19N7O2S and a molecular weight of 409.48 g/mol. Its IUPAC name is 4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID122337914
Molecular FormulaC19H19N7O2S
Molecular Weight409.48 g/mol
Exact Mass409.13
IUPAC Name4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc(-n2cccn2)n1
InChIInChI=1S/C19H19N7O2S/c1-15-22-18(13-19(23-15)26-8-2-7-21-26)24-9-11-25(12-10-24)29(27,28)17-5-3-16(14-20)4-6-17/h2-8,13H,9-12H2,1H3
InChIKeyGTWHJNLBHJUPJP-UHFFFAOYSA-N
XLogP1.35
TPSA108.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 122338679
2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-6-pyrazol-1-ylpyrimidine
CID 121072523
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 122337885
4-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 50944762
4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 122338163
4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 122337856
4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 121072422
6-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]pyridine-2-carbonitrile
CID 146079870
4-[4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 30868047
2-methyl-4-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-6-pyrazol-1-ylpyrimidine
CID 122337886
2-methyl-4-[4-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine
CID 122337910
N-[3-methyl-4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 122337887

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile (CID 122337914) is 4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile is Cc1nc(N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc(-n2cccn2)n1.
What is the InChIKey of 4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is GTWHJNLBHJUPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2S/c1-15-22-18(13-19(23-15)26-8-2-7-21-26)24-9-11-25(12-10-24)29(27,28)17-5-3-16(14-20)4-6-17/h2-8,13H,9-12H2,1H3.
What are the key properties of 4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile?
4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 409.48 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 122337914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).