2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole

C27H25N3O4S — CID 56589462

IUPAC2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole
SMILESCOc1ccc(-c2nn(-c3ccccc3)c(-c3ccc(C)cc3)c2S(=O)(=O)CC2=NCCO2)cc1
InChIInChI=1S/C27H25N3O4S/c1-19-8-10-21(11-9-19)26-27(35(31,32)18-24-28-16-17-34-24)25(20-12-14-23(33-2)15-13-20)29-30(26)22-6-4-3-5-7-22/h3-15H,16-18H2,1-2H3
InChIKeySWSRZIKGYVPSNG-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.73
Rot. Bonds7

About 2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole

2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole (PubChem CID 56589462) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole
PubChem CID56589462
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole
SMILESCOc1ccc(-c2nn(-c3ccccc3)c(-c3ccc(C)cc3)c2S(=O)(=O)CC2=NCCO2)cc1
InChIInChI=1S/C27H25N3O4S/c1-19-8-10-21(11-9-19)26-27(35(31,32)18-24-28-16-17-34-24)25(20-12-14-23(33-2)15-13-20)29-30(26)22-6-4-3-5-7-22/h3-15H,16-18H2,1-2H3
InChIKeySWSRZIKGYVPSNG-UHFFFAOYSA-N
XLogP4.73
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole (CID 56589462) is 2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole is COc1ccc(-c2nn(-c3ccccc3)c(-c3ccc(C)cc3)c2S(=O)(=O)CC2=NCCO2)cc1.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is SWSRZIKGYVPSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-19-8-10-21(11-9-19)26-27(35(31,32)18-24-28-16-17-34-24)25(20-12-14-23(33-2)15-13-20)29-30(26)22-6-4-3-5-7-22/h3-15H,16-18H2,1-2H3.
What are the key properties of 2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole?
2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 487.58 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 56589462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).