2-tert-butyl-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one

C14H18N2OS — CID 2049499

IUPAC2-tert-butyl-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C(C)(C)C)c(=O)c1Sc1ccccc1
InChIInChI=1S/C14H18N2OS/c1-10-12(18-11-8-6-5-7-9-11)13(17)16(15-10)14(2,3)4/h5-9,15H,1-4H3
InChIKeyLQGUERAXGXAYBG-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.39
Rot. Bonds2

About 2-tert-butyl-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one

2-tert-butyl-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one (PubChem CID 2049499) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one
PubChem CID2049499
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name2-tert-butyl-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C(C)(C)C)c(=O)c1Sc1ccccc1
InChIInChI=1S/C14H18N2OS/c1-10-12(18-11-8-6-5-7-9-11)13(17)16(15-10)14(2,3)4/h5-9,15H,1-4H3
InChIKeyLQGUERAXGXAYBG-UHFFFAOYSA-N
XLogP3.39
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.39
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-phenylsulfanyl-1H-pyrazol-3-one?
The IUPAC name of 2-tert-butyl-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one (CID 2049499) is 2-tert-butyl-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-tert-butyl-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one?
The canonical SMILES for 2-tert-butyl-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one is Cc1[nH]n(C(C)(C)C)c(=O)c1Sc1ccccc1.
What is the InChIKey of 2-tert-butyl-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one?
The InChIKey is LQGUERAXGXAYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-10-12(18-11-8-6-5-7-9-11)13(17)16(15-10)14(2,3)4/h5-9,15H,1-4H3.
What are the key properties of 2-tert-butyl-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one?
2-tert-butyl-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one has a molecular weight of 262.38 g/mol, XLogP of 3.39, 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-phenylsulfanyl-1H-pyrazol-3-one is sourced from PubChem (CID 2049499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).