5-(4-methylsulfonylphenyl)-3-(3-phenoxybutoxymethyl)-1-phenylpyrazole

C27H28N2O4S — CID 22014678

IUPAC5-(4-methylsulfonylphenyl)-3-(3-phenoxybutoxymethyl)-1-phenylpyrazole
SMILESCC(CCOCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)n1)Oc1ccccc1
InChIInChI=1S/C27H28N2O4S/c1-21(33-25-11-7-4-8-12-25)17-18-32-20-23-19-27(29(28-23)24-9-5-3-6-10-24)22-13-15-26(16-14-22)34(2,30)31/h3-16,19,21H,17-18,20H2,1-2H3
InChIKeyPGAVNVLHIWFQIT-UHFFFAOYSA-N
MW476.60 g/mol
LogP5.32
Rot. Bonds10

About 5-(4-methylsulfonylphenyl)-3-(3-phenoxybutoxymethyl)-1-phenylpyrazole

5-(4-methylsulfonylphenyl)-3-(3-phenoxybutoxymethyl)-1-phenylpyrazole (PubChem CID 22014678) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-3-(3-phenoxybutoxymethyl)-1-phenylpyrazole.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-3-(3-phenoxybutoxymethyl)-1-phenylpyrazole
PubChem CID22014678
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Name5-(4-methylsulfonylphenyl)-3-(3-phenoxybutoxymethyl)-1-phenylpyrazole
SMILESCC(CCOCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)n1)Oc1ccccc1
InChIInChI=1S/C27H28N2O4S/c1-21(33-25-11-7-4-8-12-25)17-18-32-20-23-19-27(29(28-23)24-9-5-3-6-10-24)22-13-15-26(16-14-22)34(2,30)31/h3-16,19,21H,17-18,20H2,1-2H3
InChIKeyPGAVNVLHIWFQIT-UHFFFAOYSA-N
XLogP5.32
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-3-(3-phenoxybutoxymethyl)-1-phenylpyrazole?
The IUPAC name of 5-(4-methylsulfonylphenyl)-3-(3-phenoxybutoxymethyl)-1-phenylpyrazole (CID 22014678) is 5-(4-methylsulfonylphenyl)-3-(3-phenoxybutoxymethyl)-1-phenylpyrazole.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-3-(3-phenoxybutoxymethyl)-1-phenylpyrazole?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-3-(3-phenoxybutoxymethyl)-1-phenylpyrazole is CC(CCOCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)n1)Oc1ccccc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-3-(3-phenoxybutoxymethyl)-1-phenylpyrazole?
The InChIKey is PGAVNVLHIWFQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-21(33-25-11-7-4-8-12-25)17-18-32-20-23-19-27(29(28-23)24-9-5-3-6-10-24)22-13-15-26(16-14-22)34(2,30)31/h3-16,19,21H,17-18,20H2,1-2H3.
What are the key properties of 5-(4-methylsulfonylphenyl)-3-(3-phenoxybutoxymethyl)-1-phenylpyrazole?
5-(4-methylsulfonylphenyl)-3-(3-phenoxybutoxymethyl)-1-phenylpyrazole has a molecular weight of 476.60 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-3-(3-phenoxybutoxymethyl)-1-phenylpyrazole is sourced from PubChem (CID 22014678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).