[1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzenesulfonate

C24H22N2O4S — CID 42726871

IUPAC[1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cc(-c3ccccc3)nn2-c2cccc(C)c2C)cc1
InChIInChI=1S/C24H22N2O4S/c1-17-8-7-11-23(18(17)2)26-24(16-22(25-26)19-9-5-4-6-10-19)30-31(27,28)21-14-12-20(29-3)13-15-21/h4-16H,1-3H3
InChIKeyIRNVNWKFODCZMP-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.93
Rot. Bonds6

About [1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzenesulfonate

[1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzenesulfonate (PubChem CID 42726871) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is [1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzenesulfonate
PubChem CID42726871
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name[1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cc(-c3ccccc3)nn2-c2cccc(C)c2C)cc1
InChIInChI=1S/C24H22N2O4S/c1-17-8-7-11-23(18(17)2)26-24(16-22(25-26)19-9-5-4-6-10-19)30-31(27,28)21-14-12-20(29-3)13-15-21/h4-16H,1-3H3
InChIKeyIRNVNWKFODCZMP-UHFFFAOYSA-N
XLogP4.93
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-(trifluoromethyl)benzenesulfonate
CID 3419088
(1,3-diphenylpyrazol-5-yl) naphthalene-2-sulfonate
CID 42726775
[1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-fluorobenzoate
CID 42726844
1-(4-methoxyphenyl)sulfonyl-3-phenylpyrazol-5-amine
CID 20873558
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-methoxybenzoate
CID 1061733
[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-sulfonate
CID 42726926
4-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)benzenesulfonamide
CID 3681501
5-methoxy-2-[[1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69276897
5-methoxy-2-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69277760
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzoate
CID 1061728
3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazol-5-amine
CID 91872028
[1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-methoxybenzenesulfonate
CID 42727183

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzenesulfonate?
The IUPAC name of [1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzenesulfonate (CID 42726871) is [1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzenesulfonate?
The canonical SMILES for [1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2cc(-c3ccccc3)nn2-c2cccc(C)c2C)cc1.
What is the InChIKey of [1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzenesulfonate?
The InChIKey is IRNVNWKFODCZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-17-8-7-11-23(18(17)2)26-24(16-22(25-26)19-9-5-4-6-10-19)30-31(27,28)21-14-12-20(29-3)13-15-21/h4-16H,1-3H3.
What are the key properties of [1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzenesulfonate?
[1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzenesulfonate has a molecular weight of 434.52 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 42726871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).