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

C20H28N2O4S — CID 4101731

IUPAC[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] pentanoate
SMILESCCCCC(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1C(C)(C)C
InChIInChI=1S/C20H28N2O4S/c1-7-8-9-17(23)26-19-18(15(3)21-22(19)20(4,5)6)27(24,25)16-12-10-14(2)11-13-16/h10-13H,7-9H2,1-6H3
InChIKeyWPUKMPYLKBAQPP-UHFFFAOYSA-N
MW392.52 g/mol
LogP4.18
Rot. Bonds6

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

[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] pentanoate (PubChem CID 4101731) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] pentanoate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] pentanoate
PubChem CID4101731
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] pentanoate
SMILESCCCCC(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1C(C)(C)C
InChIInChI=1S/C20H28N2O4S/c1-7-8-9-17(23)26-19-18(15(3)21-22(19)20(4,5)6)27(24,25)16-12-10-14(2)11-13-16/h10-13H,7-9H2,1-6H3
InChIKeyWPUKMPYLKBAQPP-UHFFFAOYSA-N
XLogP4.18
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] pentanoate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] pentanoate (CID 4101731) is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] pentanoate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] pentanoate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] pentanoate is CCCCC(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1C(C)(C)C.
What is the InChIKey of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] pentanoate?
The InChIKey is WPUKMPYLKBAQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-7-8-9-17(23)26-19-18(15(3)21-22(19)20(4,5)6)27(24,25)16-12-10-14(2)11-13-16/h10-13H,7-9H2,1-6H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] pentanoate?
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] pentanoate has a molecular weight of 392.52 g/mol, XLogP of 4.18, 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] pentanoate is sourced from PubChem (CID 4101731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).