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

C24H28N2O4S — CID 3632887

IUPAC[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C24H28N2O4S/c1-17-11-14-20(15-12-17)31(28,29)22-18(2)25-26(24(3,4)5)23(22)30-21(27)16-13-19-9-7-6-8-10-19/h6-12,14-15H,13,16H2,1-5H3
InChIKeyIYVKBCQWGRZBOO-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.63
Rot. Bonds6

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

[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-phenylpropanoate (PubChem CID 3632887) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-phenylpropanoate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-phenylpropanoate
PubChem CID3632887
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C24H28N2O4S/c1-17-11-14-20(15-12-17)31(28,29)22-18(2)25-26(24(3,4)5)23(22)30-21(27)16-13-19-9-7-6-8-10-19/h6-12,14-15H,13,16H2,1-5H3
InChIKeyIYVKBCQWGRZBOO-UHFFFAOYSA-N
XLogP4.63
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.63
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] 3-cyclopentylpropanoate
CID 5175265
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 3-cyclopentylpropanoate
CID 3475069
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-methylbenzoate
CID 3538110
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-nitrobenzoate
CID 3286721
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 3-phenylprop-2-enoate
CID 3638600
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-methoxybenzoate
CID 4186643
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 3241018
[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] 2-phenylacetate
CID 5063885
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2,4-dimethoxybenzoate
CID 4643179
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3-methylphenyl)acetate
CID 27537498
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate
CID 4181816
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] adamantane-1-carboxylate
CID 5223275

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-phenylpropanoate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-phenylpropanoate (CID 3632887) is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-phenylpropanoate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-phenylpropanoate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-phenylpropanoate is Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)CCc2ccccc2)cc1.
What is the InChIKey of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-phenylpropanoate?
The InChIKey is IYVKBCQWGRZBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-17-11-14-20(15-12-17)31(28,29)22-18(2)25-26(24(3,4)5)23(22)30-21(27)16-13-19-9-7-6-8-10-19/h6-12,14-15H,13,16H2,1-5H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-phenylpropanoate?
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-phenylpropanoate has a molecular weight of 440.57 g/mol, XLogP of 4.63, 6 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] 3-phenylpropanoate is sourced from PubChem (CID 3632887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).