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

C29H34N2S2 — CID 52949822

IUPAC4-cyclohexylsulfanyl-1-[(E)-2-cyclohexylsulfanyl-1-phenylethenyl]-3-phenylpyrazole
SMILESC(\SC1CCCCC1)=C(\c1ccccc1)n1cc(SC2CCCCC2)c(-c2ccccc2)n1
InChIInChI=1S/C29H34N2S2/c1-5-13-23(14-6-1)27(22-32-25-17-9-3-10-18-25)31-21-28(33-26-19-11-4-12-20-26)29(30-31)24-15-7-2-8-16-24/h1-2,5-8,13-16,21-22,25-26H,3-4,9-12,17-20H2/b27-22+
InChIKeyBNDTUQMTUGMMCU-HPNDGRJYSA-N
MW474.74 g/mol
LogP8.89
Rot. Bonds7

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

4-cyclohexylsulfanyl-1-[(E)-2-cyclohexylsulfanyl-1-phenylethenyl]-3-phenylpyrazole (PubChem CID 52949822) has the molecular formula C29H34N2S2 and a molecular weight of 474.74 g/mol. Its IUPAC name is 4-cyclohexylsulfanyl-1-[(E)-2-cyclohexylsulfanyl-1-phenylethenyl]-3-phenylpyrazole.

Molecular Properties

Compound Name4-cyclohexylsulfanyl-1-[(E)-2-cyclohexylsulfanyl-1-phenylethenyl]-3-phenylpyrazole
PubChem CID52949822
Molecular FormulaC29H34N2S2
Molecular Weight474.74 g/mol
Exact Mass474.22
IUPAC Name4-cyclohexylsulfanyl-1-[(E)-2-cyclohexylsulfanyl-1-phenylethenyl]-3-phenylpyrazole
SMILESC(\SC1CCCCC1)=C(\c1ccccc1)n1cc(SC2CCCCC2)c(-c2ccccc2)n1
InChIInChI=1S/C29H34N2S2/c1-5-13-23(14-6-1)27(22-32-25-17-9-3-10-18-25)31-21-28(33-26-19-11-4-12-20-26)29(30-31)24-15-7-2-8-16-24/h1-2,5-8,13-16,21-22,25-26H,3-4,9-12,17-20H2/b27-22+
InChIKeyBNDTUQMTUGMMCU-HPNDGRJYSA-N
XLogP8.89
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.74
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylsulfanyl-1-[(E)-2-cyclohexylsulfanyl-1-phenylethenyl]-3-phenylpyrazole?
The IUPAC name of 4-cyclohexylsulfanyl-1-[(E)-2-cyclohexylsulfanyl-1-phenylethenyl]-3-phenylpyrazole (CID 52949822) is 4-cyclohexylsulfanyl-1-[(E)-2-cyclohexylsulfanyl-1-phenylethenyl]-3-phenylpyrazole.
What is the SMILES notation for 4-cyclohexylsulfanyl-1-[(E)-2-cyclohexylsulfanyl-1-phenylethenyl]-3-phenylpyrazole?
The canonical SMILES for 4-cyclohexylsulfanyl-1-[(E)-2-cyclohexylsulfanyl-1-phenylethenyl]-3-phenylpyrazole is C(\SC1CCCCC1)=C(\c1ccccc1)n1cc(SC2CCCCC2)c(-c2ccccc2)n1.
What is the InChIKey of 4-cyclohexylsulfanyl-1-[(E)-2-cyclohexylsulfanyl-1-phenylethenyl]-3-phenylpyrazole?
The InChIKey is BNDTUQMTUGMMCU-HPNDGRJYSA-N. The full InChI is InChI=1S/C29H34N2S2/c1-5-13-23(14-6-1)27(22-32-25-17-9-3-10-18-25)31-21-28(33-26-19-11-4-12-20-26)29(30-31)24-15-7-2-8-16-24/h1-2,5-8,13-16,21-22,25-26H,3-4,9-12,17-20H2/b27-22+.
What are the key properties of 4-cyclohexylsulfanyl-1-[(E)-2-cyclohexylsulfanyl-1-phenylethenyl]-3-phenylpyrazole?
4-cyclohexylsulfanyl-1-[(E)-2-cyclohexylsulfanyl-1-phenylethenyl]-3-phenylpyrazole has a molecular weight of 474.74 g/mol, XLogP of 8.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylsulfanyl-1-[(E)-2-cyclohexylsulfanyl-1-phenylethenyl]-3-phenylpyrazole is sourced from PubChem (CID 52949822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).