[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methylpropanoate

C19H26N2O4S — CID 3660044

IUPAC[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methylpropanoate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)C(C)C)cc1
InChIInChI=1S/C19H26N2O4S/c1-12(2)18(22)25-17-16(14(4)20-21(17)19(5,6)7)26(23,24)15-10-8-13(3)9-11-15/h8-12H,1-7H3
InChIKeyHOAYANMVUVZTPS-UHFFFAOYSA-N
MW378.49 g/mol
LogP3.65
Rot. Bonds4

About [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methylpropanoate

[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methylpropanoate (PubChem CID 3660044) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methylpropanoate
PubChem CID3660044
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methylpropanoate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)C(C)C)cc1
InChIInChI=1S/C19H26N2O4S/c1-12(2)18(22)25-17-16(14(4)20-21(17)19(5,6)7)26(23,24)15-10-8-13(3)9-11-15/h8-12H,1-7H3
InChIKeyHOAYANMVUVZTPS-UHFFFAOYSA-N
XLogP3.65
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.65
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] 2-methylpropanoate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methylpropanoate (CID 3660044) is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methylpropanoate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methylpropanoate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methylpropanoate is Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)C(C)C)cc1.
What is the InChIKey of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methylpropanoate?
The InChIKey is HOAYANMVUVZTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-12(2)18(22)25-17-16(14(4)20-21(17)19(5,6)7)26(23,24)15-10-8-13(3)9-11-15/h8-12H,1-7H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methylpropanoate?
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methylpropanoate has a molecular weight of 378.49 g/mol, XLogP of 3.65, 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] 2-methylpropanoate is sourced from PubChem (CID 3660044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).