[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2,4-dimethoxybenzoate

C23H26N2O6S — CID 4643179

IUPAC[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(S(=O)(=O)c3ccccc3)c(C)nn2C(C)(C)C)c(OC)c1
InChIInChI=1S/C23H26N2O6S/c1-15-20(32(27,28)17-10-8-7-9-11-17)21(25(24-15)23(2,3)4)31-22(26)18-13-12-16(29-5)14-19(18)30-6/h7-14H,1-6H3
InChIKeyQHIOOISJMUQEKL-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.02
Rot. Bonds6

About [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2,4-dimethoxybenzoate

[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2,4-dimethoxybenzoate (PubChem CID 4643179) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2,4-dimethoxybenzoate
PubChem CID4643179
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(S(=O)(=O)c3ccccc3)c(C)nn2C(C)(C)C)c(OC)c1
InChIInChI=1S/C23H26N2O6S/c1-15-20(32(27,28)17-10-8-7-9-11-17)21(25(24-15)23(2,3)4)31-22(26)18-13-12-16(29-5)14-19(18)30-6/h7-14H,1-6H3
InChIKeyQHIOOISJMUQEKL-UHFFFAOYSA-N
XLogP4.02
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-methoxybenzoate
CID 4186643
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-methoxybenzoate
CID 3286723
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 3-phenylprop-2-enoate
CID 3638600
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 3-cyclopentylpropanoate
CID 3475069
(2-chlorophenyl) 2,4-dimethoxybenzoate
CID 2366254
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] benzoate
CID 5098861
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-nitrobenzoate
CID 3286721
1-(2,4-dimethoxyphenyl)-2-methyl-2-phenylpropan-1-one
CID 63084833
[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] benzoate
CID 4148572
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate
CID 3243013
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate
CID 5098717
[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-(2,4-dimethoxyphenyl)methanone
CID 11730089

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2,4-dimethoxybenzoate?
The IUPAC name of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2,4-dimethoxybenzoate (CID 4643179) is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2,4-dimethoxybenzoate?
The canonical SMILES for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2c(S(=O)(=O)c3ccccc3)c(C)nn2C(C)(C)C)c(OC)c1.
What is the InChIKey of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2,4-dimethoxybenzoate?
The InChIKey is QHIOOISJMUQEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-15-20(32(27,28)17-10-8-7-9-11-17)21(25(24-15)23(2,3)4)31-22(26)18-13-12-16(29-5)14-19(18)30-6/h7-14H,1-6H3.
What are the key properties of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2,4-dimethoxybenzoate?
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2,4-dimethoxybenzoate has a molecular weight of 458.54 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2,4-dimethoxybenzoate is sourced from PubChem (CID 4643179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).