4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-phenylethenyl]-3-phenylpyrazole

C29H20Cl2N2S2 — CID 52941241

IUPAC4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-phenylethenyl]-3-phenylpyrazole
SMILESClc1ccc(S/C=C(\c2ccccc2)n2cc(Sc3ccc(Cl)cc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C29H20Cl2N2S2/c30-23-11-15-25(16-12-23)34-20-27(21-7-3-1-4-8-21)33-19-28(35-26-17-13-24(31)14-18-26)29(32-33)22-9-5-2-6-10-22/h1-20H/b27-20+
InChIKeySLGUTHDIDCEYSR-NHFJDJAPSA-N
MW531.53 g/mol
LogP9.65
Rot. Bonds7

About 4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-phenylethenyl]-3-phenylpyrazole

4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-phenylethenyl]-3-phenylpyrazole (PubChem CID 52941241) has the molecular formula C29H20Cl2N2S2 and a molecular weight of 531.53 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-phenylethenyl]-3-phenylpyrazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-phenylethenyl]-3-phenylpyrazole
PubChem CID52941241
Molecular FormulaC29H20Cl2N2S2
Molecular Weight531.53 g/mol
Exact Mass530.04
IUPAC Name4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-phenylethenyl]-3-phenylpyrazole
SMILESClc1ccc(S/C=C(\c2ccccc2)n2cc(Sc3ccc(Cl)cc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C29H20Cl2N2S2/c30-23-11-15-25(16-12-23)34-20-27(21-7-3-1-4-8-21)33-19-28(35-26-17-13-24(31)14-18-26)29(32-33)22-9-5-2-6-10-22/h1-20H/b27-20+
InChIKeySLGUTHDIDCEYSR-NHFJDJAPSA-N
XLogP9.65
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-phenylethenyl]-3-phenylpyrazole?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-phenylethenyl]-3-phenylpyrazole (CID 52941241) is 4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-phenylethenyl]-3-phenylpyrazole.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-phenylethenyl]-3-phenylpyrazole?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-phenylethenyl]-3-phenylpyrazole is Clc1ccc(S/C=C(\c2ccccc2)n2cc(Sc3ccc(Cl)cc3)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-phenylethenyl]-3-phenylpyrazole?
The InChIKey is SLGUTHDIDCEYSR-NHFJDJAPSA-N. The full InChI is InChI=1S/C29H20Cl2N2S2/c30-23-11-15-25(16-12-23)34-20-27(21-7-3-1-4-8-21)33-19-28(35-26-17-13-24(31)14-18-26)29(32-33)22-9-5-2-6-10-22/h1-20H/b27-20+.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-phenylethenyl]-3-phenylpyrazole?
4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-phenylethenyl]-3-phenylpyrazole has a molecular weight of 531.53 g/mol, XLogP of 9.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-phenylethenyl]-3-phenylpyrazole is sourced from PubChem (CID 52941241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).