5-[(4-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one

C11H12N2OS — CID 4746789

IUPAC5-[(4-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
SMILESCc1ccc(SCc2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C11H12N2OS/c1-8-2-4-10(5-3-8)15-7-9-6-11(14)13-12-9/h2-6H,7H2,1H3,(H2,12,13,14)
InChIKeyPEMCBRHXPJEUOM-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.30
Rot. Bonds3

About 5-[(4-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one

5-[(4-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one (PubChem CID 4746789) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 5-[(4-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(4-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
PubChem CID4746789
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name5-[(4-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
SMILESCc1ccc(SCc2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C11H12N2OS/c1-8-2-4-10(5-3-8)15-7-9-6-11(14)13-12-9/h2-6H,7H2,1H3,(H2,12,13,14)
InChIKeyPEMCBRHXPJEUOM-UHFFFAOYSA-N
XLogP2.30
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-3-{[(4-methylphenyl)sulfanyl]methyl}-1H-pyrazol-5-ol
CID 1489523
5-[(4-Tert-butylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
CID 53318038
5-[(4-Fluorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
CID 53318039
5-[([1,1a(2)-Biphenyl]-4-ylthio)methyl]-1,2-dihydro-3H-pyrazol-3-one
CID 53323342
2-tert-butyl-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one
CID 2049502
1,2-dihydro-4-((4-(methylthio)phenyl)methyl)-5-(trifluoromethyl)-3H-pyrazol-3-one
CID 9860728
4-[4-(Ethylthio)benzyl]-5-trifluoromethyl-1,2-dihydro-3H-pyrazol-3-one
CID 10638080
2-[(2-Methylphenyl)thio]acetic acid hydrazide
CID 21235695
1,2-dihydro-4-[[4-methylthiophenyl]methyl]-5-methyl-3H-pyrazol-3-one
CID 44350983
5-(Phenylsulfanylmethyl)-1,2-dihydropyrazol-3-one
CID 53320689
2-[(4-Methylphenyl)sulfanyl]acetohydrazide
CID 2463153
4-[(4-Butylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 10544391

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(4-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one (CID 4746789) is 5-[(4-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(4-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(4-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one is Cc1ccc(SCc2cc(=O)[nH][nH]2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is PEMCBRHXPJEUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-8-2-4-10(5-3-8)15-7-9-6-11(14)13-12-9/h2-6H,7H2,1H3,(H2,12,13,14).
What are the key properties of 5-[(4-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
5-[(4-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 220.30 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 4746789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).