4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine

C18H18Cl2N6O2S — CID 121072422

IUPAC4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
SMILESCc1nc(N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc(-n2cccn2)n1
InChIInChI=1S/C18H18Cl2N6O2S/c1-13-22-17(12-18(23-13)26-6-2-5-21-26)24-7-9-25(10-8-24)29(27,28)16-11-14(19)3-4-15(16)20/h2-6,11-12H,7-10H2,1H3
InChIKeyGUEYOFRLZCRSGQ-UHFFFAOYSA-N
MW453.36 g/mol
LogP2.79
Rot. Bonds4

About 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine

4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine (PubChem CID 121072422) has the molecular formula C18H18Cl2N6O2S and a molecular weight of 453.36 g/mol. Its IUPAC name is 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine.

Molecular Properties

Compound Name4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
PubChem CID121072422
Molecular FormulaC18H18Cl2N6O2S
Molecular Weight453.36 g/mol
Exact Mass452.06
IUPAC Name4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
SMILESCc1nc(N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc(-n2cccn2)n1
InChIInChI=1S/C18H18Cl2N6O2S/c1-13-22-17(12-18(23-13)26-6-2-5-21-26)24-7-9-25(10-8-24)29(27,28)16-11-14(19)3-4-15(16)20/h2-6,11-12H,7-10H2,1H3
InChIKeyGUEYOFRLZCRSGQ-UHFFFAOYSA-N
XLogP2.79
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine?
The IUPAC name of 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine (CID 121072422) is 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine.
What is the SMILES notation for 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine?
The canonical SMILES for 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine is Cc1nc(N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc(-n2cccn2)n1.
What is the InChIKey of 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine?
The InChIKey is GUEYOFRLZCRSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N6O2S/c1-13-22-17(12-18(23-13)26-6-2-5-21-26)24-7-9-25(10-8-24)29(27,28)16-11-14(19)3-4-15(16)20/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine?
4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine has a molecular weight of 453.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine is sourced from PubChem (CID 121072422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).