[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methoxybenzoate

C24H20N2O5S — CID 2203382

IUPAC[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(S(=O)(=O)c3ccccc3)c(C)nn2-c2ccccc2)cc1
InChIInChI=1S/C24H20N2O5S/c1-17-22(32(28,29)21-11-7-4-8-12-21)23(26(25-17)19-9-5-3-6-10-19)31-24(27)18-13-15-20(30-2)16-14-18/h3-16H,1-2H3
InChIKeyWERAMXHHJYNCHA-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.24
Rot. Bonds6

About [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methoxybenzoate

[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methoxybenzoate (PubChem CID 2203382) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methoxybenzoate
PubChem CID2203382
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Name[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(S(=O)(=O)c3ccccc3)c(C)nn2-c2ccccc2)cc1
InChIInChI=1S/C24H20N2O5S/c1-17-22(32(28,29)21-11-7-4-8-12-21)23(26(25-17)19-9-5-3-6-10-19)31-24(27)18-13-15-20(30-2)16-14-18/h3-16H,1-2H3
InChIKeyWERAMXHHJYNCHA-UHFFFAOYSA-N
XLogP4.24
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methoxybenzoate?
The IUPAC name of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methoxybenzoate (CID 2203382) is [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methoxybenzoate.
What is the SMILES notation for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methoxybenzoate?
The canonical SMILES for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2c(S(=O)(=O)c3ccccc3)c(C)nn2-c2ccccc2)cc1.
What is the InChIKey of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methoxybenzoate?
The InChIKey is WERAMXHHJYNCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-17-22(32(28,29)21-11-7-4-8-12-21)23(26(25-17)19-9-5-3-6-10-19)31-24(27)18-13-15-20(30-2)16-14-18/h3-16H,1-2H3.
What are the key properties of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methoxybenzoate?
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methoxybenzoate has a molecular weight of 448.50 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methoxybenzoate is sourced from PubChem (CID 2203382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).