5-ethyl-4-[(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one

C13H16N2OS — CID 67335379

IUPAC5-ethyl-4-[(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one
SMILESCCc1[nH][nH]c(=O)c1Cc1ccc(SC)cc1
InChIInChI=1S/C13H16N2OS/c1-3-12-11(13(16)15-14-12)8-9-4-6-10(17-2)7-5-9/h4-7H,3,8H2,1-2H3,(H2,14,15,16)
InChIKeyHVOOLVHOFSWHPW-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.58
Rot. Bonds4

About 5-ethyl-4-[(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one

5-ethyl-4-[(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 67335379) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 5-ethyl-4-[(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-ethyl-4-[(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one
PubChem CID67335379
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name5-ethyl-4-[(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one
SMILESCCc1[nH][nH]c(=O)c1Cc1ccc(SC)cc1
InChIInChI=1S/C13H16N2OS/c1-3-12-11(13(16)15-14-12)8-9-4-6-10(17-2)7-5-9/h4-7H,3,8H2,1-2H3,(H2,14,15,16)
InChIKeyHVOOLVHOFSWHPW-UHFFFAOYSA-N
XLogP2.58
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-[(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-ethyl-4-[(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one (CID 67335379) is 5-ethyl-4-[(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-ethyl-4-[(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-ethyl-4-[(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one is CCc1[nH][nH]c(=O)c1Cc1ccc(SC)cc1.
What is the InChIKey of 5-ethyl-4-[(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is HVOOLVHOFSWHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-3-12-11(13(16)15-14-12)8-9-4-6-10(17-2)7-5-9/h4-7H,3,8H2,1-2H3,(H2,14,15,16).
What are the key properties of 5-ethyl-4-[(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one?
5-ethyl-4-[(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 248.35 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-[(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 67335379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).