1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-methylpiperazine

C26H27ClN4O2S2 — CID 68655639

IUPAC1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-methylpiperazine
SMILESCC1CNCCN1Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C26H27ClN4O2S2/c1-18-16-28-12-13-30(18)17-20-15-24(31(29-20)23-9-4-3-8-22(23)27)26-11-10-25(34-26)19-6-5-7-21(14-19)35(2,32)33/h3-11,14-15,18,28H,12-13,16-17H2,1-2H3
InChIKeyHAOLBRUSPIMKLD-UHFFFAOYSA-N
MW527.12 g/mol
LogP5.12
Rot. Bonds6

About 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-methylpiperazine

1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-methylpiperazine (PubChem CID 68655639) has the molecular formula C26H27ClN4O2S2 and a molecular weight of 527.12 g/mol. Its IUPAC name is 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-methylpiperazine.

Molecular Properties

Compound Name1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-methylpiperazine
PubChem CID68655639
Molecular FormulaC26H27ClN4O2S2
Molecular Weight527.12 g/mol
Exact Mass526.13
IUPAC Name1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-methylpiperazine
SMILESCC1CNCCN1Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C26H27ClN4O2S2/c1-18-16-28-12-13-30(18)17-20-15-24(31(29-20)23-9-4-3-8-22(23)27)26-11-10-25(34-26)19-6-5-7-21(14-19)35(2,32)33/h3-11,14-15,18,28H,12-13,16-17H2,1-2H3
InChIKeyHAOLBRUSPIMKLD-UHFFFAOYSA-N
XLogP5.12
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.12
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-methylpiperazine?
The IUPAC name of 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-methylpiperazine (CID 68655639) is 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-methylpiperazine.
What is the SMILES notation for 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-methylpiperazine?
The canonical SMILES for 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-methylpiperazine is CC1CNCCN1Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-methylpiperazine?
The InChIKey is HAOLBRUSPIMKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2S2/c1-18-16-28-12-13-30(18)17-20-15-24(31(29-20)23-9-4-3-8-22(23)27)26-11-10-25(34-26)19-6-5-7-21(14-19)35(2,32)33/h3-11,14-15,18,28H,12-13,16-17H2,1-2H3.
What are the key properties of 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-methylpiperazine?
1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-methylpiperazine has a molecular weight of 527.12 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-methylpiperazine is sourced from PubChem (CID 68655639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).