4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine

C19H21ClN6O2S — CID 122337856

IUPAC4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
SMILESCc1nc(N2CCN(S(=O)(=O)c3cccc(Cl)c3C)CC2)cc(-n2cccn2)n1
InChIInChI=1S/C19H21ClN6O2S/c1-14-16(20)5-3-6-17(14)29(27,28)25-11-9-24(10-12-25)18-13-19(23-15(2)22-18)26-8-4-7-21-26/h3-8,13H,9-12H2,1-2H3
InChIKeySDTOEKWKRMJKEC-UHFFFAOYSA-N
MW432.94 g/mol
LogP2.44
Rot. Bonds4

About 4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine

4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine (PubChem CID 122337856) has the molecular formula C19H21ClN6O2S and a molecular weight of 432.94 g/mol. Its IUPAC name is 4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine.

Molecular Properties

Compound Name4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
PubChem CID122337856
Molecular FormulaC19H21ClN6O2S
Molecular Weight432.94 g/mol
Exact Mass432.11
IUPAC Name4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
SMILESCc1nc(N2CCN(S(=O)(=O)c3cccc(Cl)c3C)CC2)cc(-n2cccn2)n1
InChIInChI=1S/C19H21ClN6O2S/c1-14-16(20)5-3-6-17(14)29(27,28)25-11-9-24(10-12-25)18-13-19(23-15(2)22-18)26-8-4-7-21-26/h3-8,13H,9-12H2,1-2H3
InChIKeySDTOEKWKRMJKEC-UHFFFAOYSA-N
XLogP2.44
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.94
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 121072422
4-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 50944762
4-[4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 30868047
2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-6-pyrazol-1-ylpyrimidine
CID 121072523
6-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 122348820
4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 122337914
N-[3-methyl-4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 122337887
2-methyl-4-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-6-pyrazol-1-ylpyrimidine
CID 122337886
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 122337885
2-methyl-4-[4-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine
CID 122337910
1-(3-chloro-2-methylphenyl)sulfonyl-4-phenylpiperazine
CID 11951648
4-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine
CID 122337415

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine?
The IUPAC name of 4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine (CID 122337856) is 4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine.
What is the SMILES notation for 4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine?
The canonical SMILES for 4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine is Cc1nc(N2CCN(S(=O)(=O)c3cccc(Cl)c3C)CC2)cc(-n2cccn2)n1.
What is the InChIKey of 4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine?
The InChIKey is SDTOEKWKRMJKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2S/c1-14-16(20)5-3-6-17(14)29(27,28)25-11-9-24(10-12-25)18-13-19(23-15(2)22-18)26-8-4-7-21-26/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine?
4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine has a molecular weight of 432.94 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine is sourced from PubChem (CID 122337856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).