5-(4-chlorophenyl)-2-(4-chlorophenyl)sulfonyl-4-deuterio-4-phenyl-3H-pyrazole

C21H16Cl2N2O2S — CID 175807875

IUPAC5-(4-chlorophenyl)-2-(4-chlorophenyl)sulfonyl-4-deuterio-4-phenyl-3H-pyrazole
SMILES[2H]C1(c2ccccc2)CN(S(=O)(=O)c2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl2N2O2S/c22-17-8-6-16(7-9-17)21-20(15-4-2-1-3-5-15)14-25(24-21)28(26,27)19-12-10-18(23)11-13-19/h1-13,20H,14H2/i20D
InChIKeyZDNWUJAEORZCRN-YVHRXSIGSA-N
MW432.35 g/mol
LogP5.19
Rot. Bonds4

About 5-(4-chlorophenyl)-2-(4-chlorophenyl)sulfonyl-4-deuterio-4-phenyl-3H-pyrazole

5-(4-chlorophenyl)-2-(4-chlorophenyl)sulfonyl-4-deuterio-4-phenyl-3H-pyrazole (PubChem CID 175807875) has the molecular formula C21H16Cl2N2O2S and a molecular weight of 432.35 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(4-chlorophenyl)sulfonyl-4-deuterio-4-phenyl-3H-pyrazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(4-chlorophenyl)sulfonyl-4-deuterio-4-phenyl-3H-pyrazole
PubChem CID175807875
Molecular FormulaC21H16Cl2N2O2S
Molecular Weight432.35 g/mol
Exact Mass431.04
IUPAC Name5-(4-chlorophenyl)-2-(4-chlorophenyl)sulfonyl-4-deuterio-4-phenyl-3H-pyrazole
SMILES[2H]C1(c2ccccc2)CN(S(=O)(=O)c2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl2N2O2S/c22-17-8-6-16(7-9-17)21-20(15-4-2-1-3-5-15)14-25(24-21)28(26,27)19-12-10-18(23)11-13-19/h1-13,20H,14H2/i20D
InChIKeyZDNWUJAEORZCRN-YVHRXSIGSA-N
XLogP5.19
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-(4-chlorophenyl)sulfonyl-4-deuterio-4-phenyl-3H-pyrazole?
The IUPAC name of 5-(4-chlorophenyl)-2-(4-chlorophenyl)sulfonyl-4-deuterio-4-phenyl-3H-pyrazole (CID 175807875) is 5-(4-chlorophenyl)-2-(4-chlorophenyl)sulfonyl-4-deuterio-4-phenyl-3H-pyrazole.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(4-chlorophenyl)sulfonyl-4-deuterio-4-phenyl-3H-pyrazole?
The canonical SMILES for 5-(4-chlorophenyl)-2-(4-chlorophenyl)sulfonyl-4-deuterio-4-phenyl-3H-pyrazole is [2H]C1(c2ccccc2)CN(S(=O)(=O)c2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-(4-chlorophenyl)sulfonyl-4-deuterio-4-phenyl-3H-pyrazole?
The InChIKey is ZDNWUJAEORZCRN-YVHRXSIGSA-N. The full InChI is InChI=1S/C21H16Cl2N2O2S/c22-17-8-6-16(7-9-17)21-20(15-4-2-1-3-5-15)14-25(24-21)28(26,27)19-12-10-18(23)11-13-19/h1-13,20H,14H2/i20D.
What are the key properties of 5-(4-chlorophenyl)-2-(4-chlorophenyl)sulfonyl-4-deuterio-4-phenyl-3H-pyrazole?
5-(4-chlorophenyl)-2-(4-chlorophenyl)sulfonyl-4-deuterio-4-phenyl-3H-pyrazole has a molecular weight of 432.35 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(4-chlorophenyl)sulfonyl-4-deuterio-4-phenyl-3H-pyrazole is sourced from PubChem (CID 175807875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).