3-(4-chlorophenyl)-1-[(Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethenyl]-4-(4-methylphenyl)sulfanylpyrazole

C31H24Cl2N2S2 — CID 52945056

IUPAC3-(4-chlorophenyl)-1-[(Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethenyl]-4-(4-methylphenyl)sulfanylpyrazole
SMILESCc1ccc(S/C=C(/c2ccc(Cl)cc2)n2cc(Sc3ccc(C)cc3)c(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C31H24Cl2N2S2/c1-21-3-15-27(16-4-21)36-20-29(23-7-11-25(32)12-8-23)35-19-30(37-28-17-5-22(2)6-18-28)31(34-35)24-9-13-26(33)14-10-24/h3-20H,1-2H3/b29-20-
InChIKeyRPKZXZGHRKQDCN-BRPDVVIDSA-N
MW559.59 g/mol
LogP10.26
Rot. Bonds7

About 3-(4-chlorophenyl)-1-[(Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethenyl]-4-(4-methylphenyl)sulfanylpyrazole

3-(4-chlorophenyl)-1-[(Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethenyl]-4-(4-methylphenyl)sulfanylpyrazole (PubChem CID 52945056) has the molecular formula C31H24Cl2N2S2 and a molecular weight of 559.59 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethenyl]-4-(4-methylphenyl)sulfanylpyrazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethenyl]-4-(4-methylphenyl)sulfanylpyrazole
PubChem CID52945056
Molecular FormulaC31H24Cl2N2S2
Molecular Weight559.59 g/mol
Exact Mass558.08
IUPAC Name3-(4-chlorophenyl)-1-[(Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethenyl]-4-(4-methylphenyl)sulfanylpyrazole
SMILESCc1ccc(S/C=C(/c2ccc(Cl)cc2)n2cc(Sc3ccc(C)cc3)c(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C31H24Cl2N2S2/c1-21-3-15-27(16-4-21)36-20-29(23-7-11-25(32)12-8-23)35-19-30(37-28-17-5-22(2)6-18-28)31(34-35)24-9-13-26(33)14-10-24/h3-20H,1-2H3/b29-20-
InChIKeyRPKZXZGHRKQDCN-BRPDVVIDSA-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 3-(4-chlorophenyl)-1-[(Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethenyl]-4-(4-methylphenyl)sulfanylpyrazole?
The IUPAC name of 3-(4-chlorophenyl)-1-[(Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethenyl]-4-(4-methylphenyl)sulfanylpyrazole (CID 52945056) is 3-(4-chlorophenyl)-1-[(Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethenyl]-4-(4-methylphenyl)sulfanylpyrazole.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethenyl]-4-(4-methylphenyl)sulfanylpyrazole?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethenyl]-4-(4-methylphenyl)sulfanylpyrazole is Cc1ccc(S/C=C(/c2ccc(Cl)cc2)n2cc(Sc3ccc(C)cc3)c(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethenyl]-4-(4-methylphenyl)sulfanylpyrazole?
The InChIKey is RPKZXZGHRKQDCN-BRPDVVIDSA-N. The full InChI is InChI=1S/C31H24Cl2N2S2/c1-21-3-15-27(16-4-21)36-20-29(23-7-11-25(32)12-8-23)35-19-30(37-28-17-5-22(2)6-18-28)31(34-35)24-9-13-26(33)14-10-24/h3-20H,1-2H3/b29-20-.
What are the key properties of 3-(4-chlorophenyl)-1-[(Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethenyl]-4-(4-methylphenyl)sulfanylpyrazole?
3-(4-chlorophenyl)-1-[(Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethenyl]-4-(4-methylphenyl)sulfanylpyrazole 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 3-(4-chlorophenyl)-1-[(Z)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethenyl]-4-(4-methylphenyl)sulfanylpyrazole is sourced from PubChem (CID 52945056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).