3-methyl-4-phenylsulfanyl-1,4-dihydropyrazol-5-one

C10H10N2OS — CID 14533059

IUPAC3-methyl-4-phenylsulfanyl-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)C1Sc1ccccc1
InChIInChI=1S/C10H10N2OS/c1-7-9(10(13)12-11-7)14-8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,13)
InChIKeyDLKTULICLPJMRO-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.65
Rot. Bonds2

About 3-methyl-4-phenylsulfanyl-1,4-dihydropyrazol-5-one

3-methyl-4-phenylsulfanyl-1,4-dihydropyrazol-5-one (PubChem CID 14533059) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-methyl-4-phenylsulfanyl-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-methyl-4-phenylsulfanyl-1,4-dihydropyrazol-5-one
PubChem CID14533059
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name3-methyl-4-phenylsulfanyl-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)C1Sc1ccccc1
InChIInChI=1S/C10H10N2OS/c1-7-9(10(13)12-11-7)14-8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,13)
InChIKeyDLKTULICLPJMRO-UHFFFAOYSA-N
XLogP1.65
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phenylsulfanyl-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-methyl-4-phenylsulfanyl-1,4-dihydropyrazol-5-one (CID 14533059) is 3-methyl-4-phenylsulfanyl-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-methyl-4-phenylsulfanyl-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-methyl-4-phenylsulfanyl-1,4-dihydropyrazol-5-one is CC1=NNC(=O)C1Sc1ccccc1.
What is the InChIKey of 3-methyl-4-phenylsulfanyl-1,4-dihydropyrazol-5-one?
The InChIKey is DLKTULICLPJMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-7-9(10(13)12-11-7)14-8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,13).
What are the key properties of 3-methyl-4-phenylsulfanyl-1,4-dihydropyrazol-5-one?
3-methyl-4-phenylsulfanyl-1,4-dihydropyrazol-5-one has a molecular weight of 206.27 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-phenylsulfanyl-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 14533059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).