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

C19H26N2O4S — CID 4245855

IUPAC[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] butanoate
SMILESCCCC(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1C(C)(C)C
InChIInChI=1S/C19H26N2O4S/c1-7-8-16(22)25-18-17(14(3)20-21(18)19(4,5)6)26(23,24)15-11-9-13(2)10-12-15/h9-12H,7-8H2,1-6H3
InChIKeyFALVPFAMWQRHEF-UHFFFAOYSA-N
MW378.49 g/mol
LogP3.79
Rot. Bonds5

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

[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] butanoate (PubChem CID 4245855) 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] butanoate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] butanoate
PubChem CID4245855
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] butanoate
SMILESCCCC(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1C(C)(C)C
InChIInChI=1S/C19H26N2O4S/c1-7-8-16(22)25-18-17(14(3)20-21(18)19(4,5)6)26(23,24)15-11-9-13(2)10-12-15/h9-12H,7-8H2,1-6H3
InChIKeyFALVPFAMWQRHEF-UHFFFAOYSA-N
XLogP3.79
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.79
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] butanoate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] butanoate (CID 4245855) is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] butanoate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] butanoate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] butanoate is CCCC(=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] butanoate?
The InChIKey is FALVPFAMWQRHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-7-8-16(22)25-18-17(14(3)20-21(18)19(4,5)6)26(23,24)15-11-9-13(2)10-12-15/h9-12H,7-8H2,1-6H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] butanoate?
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] butanoate has a molecular weight of 378.49 g/mol, XLogP of 3.79, 5 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] butanoate is sourced from PubChem (CID 4245855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).