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

C11H12N2OS — CID 944039

IUPAC3-[(4-methylphenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one
SMILESCc1ccc(SCC2=NNC(=O)C2)cc1
InChIInChI=1S/C11H12N2OS/c1-8-2-4-10(5-3-8)15-7-9-6-11(14)13-12-9/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyFZEBKODMKOLCMK-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.96
Rot. Bonds3

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

3-[(4-methylphenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one (PubChem CID 944039) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one
PubChem CID944039
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name3-[(4-methylphenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one
SMILESCc1ccc(SCC2=NNC(=O)C2)cc1
InChIInChI=1S/C11H12N2OS/c1-8-2-4-10(5-3-8)15-7-9-6-11(14)13-12-9/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyFZEBKODMKOLCMK-UHFFFAOYSA-N
XLogP1.96
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclopentylideneamino)-2-phenylsulfanylpropanamide
CID 3110489
N-(cycloheptylideneamino)-2-phenylsulfanylpropanamide
CID 3110506
2-[(4-methylphenyl)sulfanyl]-N'-(1-methylpiperidin-4-ylidene)acetohydrazide
CID 3624171
2-Phenylsulfanyl-propionic acid (1,2,2-trimethyl-propylidene)-hydrazide
CID 5954425
(4Z)-4-benzylidene-3-(phenylsulfanylmethyl)-1H-pyrazol-5-one
CID 46215428
2-[(4-Methylphenyl)sulfanyl]acetohydrazide
CID 2463153
4-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one
CID 10566250
4,4-dimethyl-3-(4-methylsulfanylphenyl)-1H-pyrazol-5-one
CID 13946686
3-Methyl-4-phenylsulfanyl-1,4-dihydropyrazol-5-one
CID 14533059
3-(2-Methylpropyl)-4-phenylsulfanyl-1,4-dihydropyrazol-5-one
CID 44245926
4-Phenylsulfanyl-3-propan-2-yl-1,4-dihydropyrazol-5-one
CID 44245927
4-Benzylsulfanyl-3-ethyl-1,4-dihydropyrazol-5-one
CID 44246106

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-[(4-methylphenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one (CID 944039) is 3-[(4-methylphenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-[(4-methylphenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-[(4-methylphenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one is Cc1ccc(SCC2=NNC(=O)C2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one?
The InChIKey is FZEBKODMKOLCMK-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/h2-5H,6-7H2,1H3,(H,13,14).
What are the key properties of 3-[(4-methylphenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one?
3-[(4-methylphenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one has a molecular weight of 220.30 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 944039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).