4-cyclohexylsulfanyl-1-[(Z)-2-cyclohexylsulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole

C31H38N2S2 — CID 52946382

IUPAC4-cyclohexylsulfanyl-1-[(Z)-2-cyclohexylsulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole
SMILESCc1ccc(/C(=C/SC2CCCCC2)n2cc(SC3CCCCC3)c(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C31H38N2S2/c1-23-13-17-25(18-14-23)29(22-34-27-9-5-3-6-10-27)33-21-30(35-28-11-7-4-8-12-28)31(32-33)26-19-15-24(2)16-20-26/h13-22,27-28H,3-12H2,1-2H3/b29-22-
InChIKeyHCQYROMYOTXPJB-IADYIPOJSA-N
MW502.79 g/mol
LogP9.50
Rot. Bonds7

About 4-cyclohexylsulfanyl-1-[(Z)-2-cyclohexylsulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole

4-cyclohexylsulfanyl-1-[(Z)-2-cyclohexylsulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole (PubChem CID 52946382) has the molecular formula C31H38N2S2 and a molecular weight of 502.79 g/mol. Its IUPAC name is 4-cyclohexylsulfanyl-1-[(Z)-2-cyclohexylsulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole.

Molecular Properties

Compound Name4-cyclohexylsulfanyl-1-[(Z)-2-cyclohexylsulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole
PubChem CID52946382
Molecular FormulaC31H38N2S2
Molecular Weight502.79 g/mol
Exact Mass502.25
IUPAC Name4-cyclohexylsulfanyl-1-[(Z)-2-cyclohexylsulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole
SMILESCc1ccc(/C(=C/SC2CCCCC2)n2cc(SC3CCCCC3)c(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C31H38N2S2/c1-23-13-17-25(18-14-23)29(22-34-27-9-5-3-6-10-27)33-21-30(35-28-11-7-4-8-12-28)31(32-33)26-19-15-24(2)16-20-26/h13-22,27-28H,3-12H2,1-2H3/b29-22-
InChIKeyHCQYROMYOTXPJB-IADYIPOJSA-N
XLogP9.50
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.79
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylsulfanyl-1-[(Z)-2-cyclohexylsulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole?
The IUPAC name of 4-cyclohexylsulfanyl-1-[(Z)-2-cyclohexylsulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole (CID 52946382) is 4-cyclohexylsulfanyl-1-[(Z)-2-cyclohexylsulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole.
What is the SMILES notation for 4-cyclohexylsulfanyl-1-[(Z)-2-cyclohexylsulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole?
The canonical SMILES for 4-cyclohexylsulfanyl-1-[(Z)-2-cyclohexylsulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole is Cc1ccc(/C(=C/SC2CCCCC2)n2cc(SC3CCCCC3)c(-c3ccc(C)cc3)n2)cc1.
What is the InChIKey of 4-cyclohexylsulfanyl-1-[(Z)-2-cyclohexylsulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole?
The InChIKey is HCQYROMYOTXPJB-IADYIPOJSA-N. The full InChI is InChI=1S/C31H38N2S2/c1-23-13-17-25(18-14-23)29(22-34-27-9-5-3-6-10-27)33-21-30(35-28-11-7-4-8-12-28)31(32-33)26-19-15-24(2)16-20-26/h13-22,27-28H,3-12H2,1-2H3/b29-22-.
What are the key properties of 4-cyclohexylsulfanyl-1-[(Z)-2-cyclohexylsulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole?
4-cyclohexylsulfanyl-1-[(Z)-2-cyclohexylsulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole has a molecular weight of 502.79 g/mol, XLogP of 9.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylsulfanyl-1-[(Z)-2-cyclohexylsulfanyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole is sourced from PubChem (CID 52946382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).