5-[2-(4-butylphenyl)sulfonylethyl]-3-(2-methoxyphenyl)-1-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]pyrazole

C29H36N2O3S — CID 163502234

IUPAC5-[2-(4-butylphenyl)sulfonylethyl]-3-(2-methoxyphenyl)-1-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]pyrazole
SMILESC/C=C(C)\C(=C/C)n1nc(-c2ccccc2OC)cc1CCS(=O)(=O)c1ccc(CCCC)cc1
InChIInChI=1S/C29H36N2O3S/c1-6-9-12-23-15-17-25(18-16-23)35(32,33)20-19-24-21-27(26-13-10-11-14-29(26)34-5)30-31(24)28(8-3)22(4)7-2/h7-8,10-11,13-18,21H,6,9,12,19-20H2,1-5H3/b22-7-,28-8+
InChIKeyCVTIOAFWXCSUME-VXNGZZAXSA-N
MW492.69 g/mol
LogP6.74
Rot. Bonds11

About 5-[2-(4-butylphenyl)sulfonylethyl]-3-(2-methoxyphenyl)-1-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]pyrazole

5-[2-(4-butylphenyl)sulfonylethyl]-3-(2-methoxyphenyl)-1-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]pyrazole (PubChem CID 163502234) has the molecular formula C29H36N2O3S and a molecular weight of 492.69 g/mol. Its IUPAC name is 5-[2-(4-butylphenyl)sulfonylethyl]-3-(2-methoxyphenyl)-1-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]pyrazole.

Molecular Properties

Compound Name5-[2-(4-butylphenyl)sulfonylethyl]-3-(2-methoxyphenyl)-1-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]pyrazole
PubChem CID163502234
Molecular FormulaC29H36N2O3S
Molecular Weight492.69 g/mol
Exact Mass492.24
IUPAC Name5-[2-(4-butylphenyl)sulfonylethyl]-3-(2-methoxyphenyl)-1-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]pyrazole
SMILESC/C=C(C)\C(=C/C)n1nc(-c2ccccc2OC)cc1CCS(=O)(=O)c1ccc(CCCC)cc1
InChIInChI=1S/C29H36N2O3S/c1-6-9-12-23-15-17-25(18-16-23)35(32,33)20-19-24-21-27(26-13-10-11-14-29(26)34-5)30-31(24)28(8-3)22(4)7-2/h7-8,10-11,13-18,21H,6,9,12,19-20H2,1-5H3/b22-7-,28-8+
InChIKeyCVTIOAFWXCSUME-VXNGZZAXSA-N
XLogP6.74
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-butylphenyl)sulfonylethyl]-3-(2-methoxyphenyl)-1-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]pyrazole?
The IUPAC name of 5-[2-(4-butylphenyl)sulfonylethyl]-3-(2-methoxyphenyl)-1-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]pyrazole (CID 163502234) is 5-[2-(4-butylphenyl)sulfonylethyl]-3-(2-methoxyphenyl)-1-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]pyrazole.
What is the SMILES notation for 5-[2-(4-butylphenyl)sulfonylethyl]-3-(2-methoxyphenyl)-1-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]pyrazole?
The canonical SMILES for 5-[2-(4-butylphenyl)sulfonylethyl]-3-(2-methoxyphenyl)-1-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]pyrazole is C/C=C(C)\C(=C/C)n1nc(-c2ccccc2OC)cc1CCS(=O)(=O)c1ccc(CCCC)cc1.
What is the InChIKey of 5-[2-(4-butylphenyl)sulfonylethyl]-3-(2-methoxyphenyl)-1-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]pyrazole?
The InChIKey is CVTIOAFWXCSUME-VXNGZZAXSA-N. The full InChI is InChI=1S/C29H36N2O3S/c1-6-9-12-23-15-17-25(18-16-23)35(32,33)20-19-24-21-27(26-13-10-11-14-29(26)34-5)30-31(24)28(8-3)22(4)7-2/h7-8,10-11,13-18,21H,6,9,12,19-20H2,1-5H3/b22-7-,28-8+.
What are the key properties of 5-[2-(4-butylphenyl)sulfonylethyl]-3-(2-methoxyphenyl)-1-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]pyrazole?
5-[2-(4-butylphenyl)sulfonylethyl]-3-(2-methoxyphenyl)-1-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]pyrazole has a molecular weight of 492.69 g/mol, XLogP of 6.74, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-butylphenyl)sulfonylethyl]-3-(2-methoxyphenyl)-1-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]pyrazole is sourced from PubChem (CID 163502234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).