2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]-N-(4-chlorophenyl)sulfonylacetamide

C31H21Cl2N3O3S — CID 71451785

IUPAC2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]-N-(4-chlorophenyl)sulfonylacetamide
SMILESO=C(Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2cccc(Cl)c2)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H21Cl2N3O3S/c32-26-15-17-29(18-16-26)40(38,39)35-30(37)20-25-21-36(28-7-2-1-3-8-28)34-31(25)24-13-11-22(12-14-24)9-10-23-5-4-6-27(33)19-23/h1-8,11-19,21H,20H2,(H,35,37)
InChIKeyCZLGMPDPXPGGHG-UHFFFAOYSA-N
MW586.50 g/mol
LogP6.29
Rot. Bonds6

About 2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]-N-(4-chlorophenyl)sulfonylacetamide

2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]-N-(4-chlorophenyl)sulfonylacetamide (PubChem CID 71451785) has the molecular formula C31H21Cl2N3O3S and a molecular weight of 586.50 g/mol. Its IUPAC name is 2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]-N-(4-chlorophenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]-N-(4-chlorophenyl)sulfonylacetamide
PubChem CID71451785
Molecular FormulaC31H21Cl2N3O3S
Molecular Weight586.50 g/mol
Exact Mass585.07
IUPAC Name2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]-N-(4-chlorophenyl)sulfonylacetamide
SMILESO=C(Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2cccc(Cl)c2)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H21Cl2N3O3S/c32-26-15-17-29(18-16-26)40(38,39)35-30(37)20-25-21-36(28-7-2-1-3-8-28)34-31(25)24-13-11-22(12-14-24)9-10-23-5-4-6-27(33)19-23/h1-8,11-19,21H,20H2,(H,35,37)
InChIKeyCZLGMPDPXPGGHG-UHFFFAOYSA-N
XLogP6.29
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.50
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]-N-(4-chlorophenyl)sulfonylacetamide?
The IUPAC name of 2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]-N-(4-chlorophenyl)sulfonylacetamide (CID 71451785) is 2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]-N-(4-chlorophenyl)sulfonylacetamide.
What is the SMILES notation for 2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]-N-(4-chlorophenyl)sulfonylacetamide?
The canonical SMILES for 2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]-N-(4-chlorophenyl)sulfonylacetamide is O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2cccc(Cl)c2)cc1)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]-N-(4-chlorophenyl)sulfonylacetamide?
The InChIKey is CZLGMPDPXPGGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21Cl2N3O3S/c32-26-15-17-29(18-16-26)40(38,39)35-30(37)20-25-21-36(28-7-2-1-3-8-28)34-31(25)24-13-11-22(12-14-24)9-10-23-5-4-6-27(33)19-23/h1-8,11-19,21H,20H2,(H,35,37).
What are the key properties of 2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]-N-(4-chlorophenyl)sulfonylacetamide?
2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]-N-(4-chlorophenyl)sulfonylacetamide has a molecular weight of 586.50 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-1-phenylpyrazol-4-yl]-N-(4-chlorophenyl)sulfonylacetamide is sourced from PubChem (CID 71451785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).