2-tert-butyl-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one

C15H20N2OS — CID 2049502

IUPAC2-tert-butyl-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one
SMILESCc1ccc(Sc2c(C)[nH]n(C(C)(C)C)c2=O)cc1
InChIInChI=1S/C15H20N2OS/c1-10-6-8-12(9-7-10)19-13-11(2)16-17(14(13)18)15(3,4)5/h6-9,16H,1-5H3
InChIKeyQJWDVKYZSLDZEF-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.70
Rot. Bonds2

About 2-tert-butyl-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one

2-tert-butyl-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one (PubChem CID 2049502) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one
PubChem CID2049502
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name2-tert-butyl-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one
SMILESCc1ccc(Sc2c(C)[nH]n(C(C)(C)C)c2=O)cc1
InChIInChI=1S/C15H20N2OS/c1-10-6-8-12(9-7-10)19-13-11(2)16-17(14(13)18)15(3,4)5/h6-9,16H,1-5H3
InChIKeyQJWDVKYZSLDZEF-UHFFFAOYSA-N
XLogP3.70
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one?
The IUPAC name of 2-tert-butyl-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one (CID 2049502) is 2-tert-butyl-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-tert-butyl-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one?
The canonical SMILES for 2-tert-butyl-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one is Cc1ccc(Sc2c(C)[nH]n(C(C)(C)C)c2=O)cc1.
What is the InChIKey of 2-tert-butyl-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one?
The InChIKey is QJWDVKYZSLDZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-10-6-8-12(9-7-10)19-13-11(2)16-17(14(13)18)15(3,4)5/h6-9,16H,1-5H3.
What are the key properties of 2-tert-butyl-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one?
2-tert-butyl-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one has a molecular weight of 276.40 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one is sourced from PubChem (CID 2049502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).