[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3,5-dimethoxybenzoate

C24H28N2O6S — CID 5216653

IUPAC[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)Oc2c(S(=O)(=O)c3ccc(C)cc3)c(C)nn2C(C)(C)C)c1
InChIInChI=1S/C24H28N2O6S/c1-15-8-10-20(11-9-15)33(28,29)21-16(2)25-26(24(3,4)5)22(21)32-23(27)17-12-18(30-6)14-19(13-17)31-7/h8-14H,1-7H3
InChIKeyPKNIOWBKKFLPNS-UHFFFAOYSA-N
MW472.56 g/mol
LogP4.32
Rot. Bonds6

About [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3,5-dimethoxybenzoate

[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3,5-dimethoxybenzoate (PubChem CID 5216653) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3,5-dimethoxybenzoate
PubChem CID5216653
Molecular FormulaC24H28N2O6S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)Oc2c(S(=O)(=O)c3ccc(C)cc3)c(C)nn2C(C)(C)C)c1
InChIInChI=1S/C24H28N2O6S/c1-15-8-10-20(11-9-15)33(28,29)21-16(2)25-26(24(3,4)5)22(21)32-23(27)17-12-18(30-6)14-19(13-17)31-7/h8-14H,1-7H3
InChIKeyPKNIOWBKKFLPNS-UHFFFAOYSA-N
XLogP4.32
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3,5-dimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3,5-dimethoxybenzoate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3,5-dimethoxybenzoate (CID 5216653) is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3,5-dimethoxybenzoate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)Oc2c(S(=O)(=O)c3ccc(C)cc3)c(C)nn2C(C)(C)C)c1.
What is the InChIKey of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3,5-dimethoxybenzoate?
The InChIKey is PKNIOWBKKFLPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6S/c1-15-8-10-20(11-9-15)33(28,29)21-16(2)25-26(24(3,4)5)22(21)32-23(27)17-12-18(30-6)14-19(13-17)31-7/h8-14H,1-7H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3,5-dimethoxybenzoate?
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3,5-dimethoxybenzoate has a molecular weight of 472.56 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 5216653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).