3-[(Z)-but-1-enyl]-1-cyclohexyl-5-(4-methylsulfonylphenyl)pyrazole

C20H26N2O2S — CID 71452634

IUPAC3-[(Z)-but-1-enyl]-1-cyclohexyl-5-(4-methylsulfonylphenyl)pyrazole
SMILESCC/C=C\c1cc(-c2ccc(S(C)(=O)=O)cc2)n(C2CCCCC2)n1
InChIInChI=1S/C20H26N2O2S/c1-3-4-8-17-15-20(22(21-17)18-9-6-5-7-10-18)16-11-13-19(14-12-16)25(2,23)24/h4,8,11-15,18H,3,5-7,9-10H2,1-2H3/b8-4-
InChIKeyIATVQONTHUZVPP-YWEYNIOJSA-N
MW358.51 g/mol
LogP4.88
Rot. Bonds5

About 3-[(Z)-but-1-enyl]-1-cyclohexyl-5-(4-methylsulfonylphenyl)pyrazole

3-[(Z)-but-1-enyl]-1-cyclohexyl-5-(4-methylsulfonylphenyl)pyrazole (PubChem CID 71452634) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 3-[(Z)-but-1-enyl]-1-cyclohexyl-5-(4-methylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name3-[(Z)-but-1-enyl]-1-cyclohexyl-5-(4-methylsulfonylphenyl)pyrazole
PubChem CID71452634
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name3-[(Z)-but-1-enyl]-1-cyclohexyl-5-(4-methylsulfonylphenyl)pyrazole
SMILESCC/C=C\c1cc(-c2ccc(S(C)(=O)=O)cc2)n(C2CCCCC2)n1
InChIInChI=1S/C20H26N2O2S/c1-3-4-8-17-15-20(22(21-17)18-9-6-5-7-10-18)16-11-13-19(14-12-16)25(2,23)24/h4,8,11-15,18H,3,5-7,9-10H2,1-2H3/b8-4-
InChIKeyIATVQONTHUZVPP-YWEYNIOJSA-N
XLogP4.88
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-but-1-enyl]-1-cyclohexyl-5-(4-methylsulfonylphenyl)pyrazole?
The IUPAC name of 3-[(Z)-but-1-enyl]-1-cyclohexyl-5-(4-methylsulfonylphenyl)pyrazole (CID 71452634) is 3-[(Z)-but-1-enyl]-1-cyclohexyl-5-(4-methylsulfonylphenyl)pyrazole.
What is the SMILES notation for 3-[(Z)-but-1-enyl]-1-cyclohexyl-5-(4-methylsulfonylphenyl)pyrazole?
The canonical SMILES for 3-[(Z)-but-1-enyl]-1-cyclohexyl-5-(4-methylsulfonylphenyl)pyrazole is CC/C=C\c1cc(-c2ccc(S(C)(=O)=O)cc2)n(C2CCCCC2)n1.
What is the InChIKey of 3-[(Z)-but-1-enyl]-1-cyclohexyl-5-(4-methylsulfonylphenyl)pyrazole?
The InChIKey is IATVQONTHUZVPP-YWEYNIOJSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-3-4-8-17-15-20(22(21-17)18-9-6-5-7-10-18)16-11-13-19(14-12-16)25(2,23)24/h4,8,11-15,18H,3,5-7,9-10H2,1-2H3/b8-4-.
What are the key properties of 3-[(Z)-but-1-enyl]-1-cyclohexyl-5-(4-methylsulfonylphenyl)pyrazole?
3-[(Z)-but-1-enyl]-1-cyclohexyl-5-(4-methylsulfonylphenyl)pyrazole has a molecular weight of 358.51 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-but-1-enyl]-1-cyclohexyl-5-(4-methylsulfonylphenyl)pyrazole is sourced from PubChem (CID 71452634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).