2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-1-deuterio-2-(4-methylphenyl)sulfonylethanimine

C25H21Cl2N3O2S — CID 87954397

IUPAC2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-1-deuterio-2-(4-methylphenyl)sulfonylethanimine
SMILES[H]/N=C(\[2H])C(c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H21Cl2N3O2S/c1-16-7-13-20(14-8-16)33(31,32)23(15-28)24-17(2)25(18-9-11-19(26)12-10-18)30(29-24)22-6-4-3-5-21(22)27/h3-15,23,28H,1-2H3/b28-15+/i15D
InChIKeyUDDAUQFXGVXRDC-XQZTZPMASA-N
MW499.44 g/mol
LogP6.63
Rot. Bonds6

About 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-1-deuterio-2-(4-methylphenyl)sulfonylethanimine

2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-1-deuterio-2-(4-methylphenyl)sulfonylethanimine (PubChem CID 87954397) has the molecular formula C25H21Cl2N3O2S and a molecular weight of 499.44 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-1-deuterio-2-(4-methylphenyl)sulfonylethanimine.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-1-deuterio-2-(4-methylphenyl)sulfonylethanimine
PubChem CID87954397
Molecular FormulaC25H21Cl2N3O2S
Molecular Weight499.44 g/mol
Exact Mass498.08
IUPAC Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-1-deuterio-2-(4-methylphenyl)sulfonylethanimine
SMILES[H]/N=C(\[2H])C(c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H21Cl2N3O2S/c1-16-7-13-20(14-8-16)33(31,32)23(15-28)24-17(2)25(18-9-11-19(26)12-10-18)30(29-24)22-6-4-3-5-21(22)27/h3-15,23,28H,1-2H3/b28-15+/i15D
InChIKeyUDDAUQFXGVXRDC-XQZTZPMASA-N
XLogP6.63
TPSA75.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.44
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-1-deuterio-2-(4-methylphenyl)sulfonylethanimine?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-1-deuterio-2-(4-methylphenyl)sulfonylethanimine (CID 87954397) is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-1-deuterio-2-(4-methylphenyl)sulfonylethanimine.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-1-deuterio-2-(4-methylphenyl)sulfonylethanimine?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-1-deuterio-2-(4-methylphenyl)sulfonylethanimine is [H]/N=C(\[2H])C(c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-1-deuterio-2-(4-methylphenyl)sulfonylethanimine?
The InChIKey is UDDAUQFXGVXRDC-XQZTZPMASA-N. The full InChI is InChI=1S/C25H21Cl2N3O2S/c1-16-7-13-20(14-8-16)33(31,32)23(15-28)24-17(2)25(18-9-11-19(26)12-10-18)30(29-24)22-6-4-3-5-21(22)27/h3-15,23,28H,1-2H3/b28-15+/i15D.
What are the key properties of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-1-deuterio-2-(4-methylphenyl)sulfonylethanimine?
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-1-deuterio-2-(4-methylphenyl)sulfonylethanimine has a molecular weight of 499.44 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-1-deuterio-2-(4-methylphenyl)sulfonylethanimine is sourced from PubChem (CID 87954397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).