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

C23H26N2O4S — CID 3538110

IUPAC[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2c(S(=O)(=O)c3ccc(C)cc3)c(C)nn2C(C)(C)C)cc1
InChIInChI=1S/C23H26N2O4S/c1-15-7-11-18(12-8-15)22(26)29-21-20(17(3)24-25(21)23(4,5)6)30(27,28)19-13-9-16(2)10-14-19/h7-14H,1-6H3
InChIKeyTUDMMUSRQCKXES-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.62
Rot. Bonds4

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

[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-methylbenzoate (PubChem CID 3538110) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-methylbenzoate
PubChem CID3538110
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2c(S(=O)(=O)c3ccc(C)cc3)c(C)nn2C(C)(C)C)cc1
InChIInChI=1S/C23H26N2O4S/c1-15-7-11-18(12-8-15)22(26)29-21-20(17(3)24-25(21)23(4,5)6)30(27,28)19-13-9-16(2)10-14-19/h7-14H,1-6H3
InChIKeyTUDMMUSRQCKXES-UHFFFAOYSA-N
XLogP4.62
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-nitrobenzoate
CID 3286721
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-methoxybenzoate
CID 3286723
[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-phenylpropanoate
CID 3632887
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-cyclopentylpropanoate
CID 5175265
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2,4-dimethoxybenzoate
CID 4643179
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 3-phenylprop-2-enoate
CID 3638600
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] benzoate
CID 5098861
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 4-bromobenzoate
CID 2153860
[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] benzoate
CID 4148572
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate
CID 3388814
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 3,5-dimethylbenzoate
CID 5216659

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-methylbenzoate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-methylbenzoate (CID 3538110) is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-methylbenzoate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-methylbenzoate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2c(S(=O)(=O)c3ccc(C)cc3)c(C)nn2C(C)(C)C)cc1.
What is the InChIKey of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-methylbenzoate?
The InChIKey is TUDMMUSRQCKXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-15-7-11-18(12-8-15)22(26)29-21-20(17(3)24-25(21)23(4,5)6)30(27,28)19-13-9-16(2)10-14-19/h7-14H,1-6H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-methylbenzoate?
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-methylbenzoate has a molecular weight of 426.54 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-methylbenzoate is sourced from PubChem (CID 3538110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).