[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-ethoxybenzoate

C26H24N2O5S — CID 2218860

IUPAC[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C26H24N2O5S/c1-4-32-23-13-9-8-12-22(23)26(29)33-25-24(34(30,31)21-16-14-18(2)15-17-21)19(3)27-28(25)20-10-6-5-7-11-20/h5-17H,4H2,1-3H3
InChIKeyVTWDXACUUMBIDM-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.94
Rot. Bonds7

About [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-ethoxybenzoate

[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-ethoxybenzoate (PubChem CID 2218860) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-ethoxybenzoate.

Molecular Properties

Compound Name[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-ethoxybenzoate
PubChem CID2218860
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C26H24N2O5S/c1-4-32-23-13-9-8-12-22(23)26(29)33-25-24(34(30,31)21-16-14-18(2)15-17-21)19(3)27-28(25)20-10-6-5-7-11-20/h5-17H,4H2,1-3H3
InChIKeyVTWDXACUUMBIDM-UHFFFAOYSA-N
XLogP4.94
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-ethoxybenzoate?
The IUPAC name of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-ethoxybenzoate (CID 2218860) is [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-ethoxybenzoate.
What is the SMILES notation for [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-ethoxybenzoate?
The canonical SMILES for [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-ethoxybenzoate is CCOc1ccccc1C(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1-c1ccccc1.
What is the InChIKey of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-ethoxybenzoate?
The InChIKey is VTWDXACUUMBIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-4-32-23-13-9-8-12-22(23)26(29)33-25-24(34(30,31)21-16-14-18(2)15-17-21)19(3)27-28(25)20-10-6-5-7-11-20/h5-17H,4H2,1-3H3.
What are the key properties of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-ethoxybenzoate?
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-ethoxybenzoate has a molecular weight of 476.55 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-ethoxybenzoate is sourced from PubChem (CID 2218860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).