5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one

C10H10N2OS — CID 82470308

IUPAC5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one
SMILESCSc1ccc(-c2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C10H10N2OS/c1-14-8-4-2-7(3-5-8)9-6-10(13)12-11-9/h2-6H,1H3,(H2,11,12,13)
InChIKeyLNZDRNIVRUFEIN-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.09
Rot. Bonds2

About 5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one

5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one (PubChem CID 82470308) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one
PubChem CID82470308
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one
SMILESCSc1ccc(-c2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C10H10N2OS/c1-14-8-4-2-7(3-5-8)9-6-10(13)12-11-9/h2-6H,1H3,(H2,11,12,13)
InChIKeyLNZDRNIVRUFEIN-UHFFFAOYSA-N
XLogP2.09
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one (CID 82470308) is 5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one is CSc1ccc(-c2cc(=O)[nH][nH]2)cc1.
What is the InChIKey of 5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one?
The InChIKey is LNZDRNIVRUFEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-14-8-4-2-7(3-5-8)9-6-10(13)12-11-9/h2-6H,1H3,(H2,11,12,13).
What are the key properties of 5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one?
5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 206.27 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 82470308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).