4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole

C31H24Cl2N2S2 — CID 52949796

IUPAC4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole
SMILESCc1ccc(/C(=C\Sc2ccc(Cl)cc2)n2cc(Sc3ccc(Cl)cc3)c(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C31H24Cl2N2S2/c1-21-3-7-23(8-4-21)29(20-36-27-15-11-25(32)12-16-27)35-19-30(37-28-17-13-26(33)14-18-28)31(34-35)24-9-5-22(2)6-10-24/h3-20H,1-2H3/b29-20+
InChIKeyLFPHFGDGQROLKC-ZTKZIYFRSA-N
MW559.59 g/mol
LogP10.26
Rot. Bonds7

About 4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole

4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole (PubChem CID 52949796) has the molecular formula C31H24Cl2N2S2 and a molecular weight of 559.59 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole
PubChem CID52949796
Molecular FormulaC31H24Cl2N2S2
Molecular Weight559.59 g/mol
Exact Mass558.08
IUPAC Name4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole
SMILESCc1ccc(/C(=C\Sc2ccc(Cl)cc2)n2cc(Sc3ccc(Cl)cc3)c(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C31H24Cl2N2S2/c1-21-3-7-23(8-4-21)29(20-36-27-15-11-25(32)12-16-27)35-19-30(37-28-17-13-26(33)14-18-28)31(34-35)24-9-5-22(2)6-10-24/h3-20H,1-2H3/b29-20+
InChIKeyLFPHFGDGQROLKC-ZTKZIYFRSA-N
XLogP10.26
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 510.26
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-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole (CID 52949796) is 4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole is Cc1ccc(/C(=C\Sc2ccc(Cl)cc2)n2cc(Sc3ccc(Cl)cc3)c(-c3ccc(C)cc3)n2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole?
The InChIKey is LFPHFGDGQROLKC-ZTKZIYFRSA-N. The full InChI is InChI=1S/C31H24Cl2N2S2/c1-21-3-7-23(8-4-21)29(20-36-27-15-11-25(32)12-16-27)35-19-30(37-28-17-13-26(33)14-18-28)31(34-35)24-9-5-22(2)6-10-24/h3-20H,1-2H3/b29-20+.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole?
4-(4-chlorophenyl)sulfanyl-1-[(E)-2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole has a molecular weight of 559.59 g/mol, XLogP of 10.26, 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-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole is sourced from PubChem (CID 52949796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).