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

C11H12N2O3S — CID 97032779

IUPAC5-[(4-methylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one
SMILESCc1ccc(S(=O)(=O)Cc2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C11H12N2O3S/c1-8-2-4-10(5-3-8)17(15,16)7-9-6-11(14)13-12-9/h2-6H,7H2,1H3,(H2,12,13,14)
InChIKeyVMTPNIBADKXAMO-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.99
Rot. Bonds3

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

5-[(4-methylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one (PubChem CID 97032779) has the molecular formula C11H12N2O3S and a molecular weight of 252.30 g/mol. Its IUPAC name is 5-[(4-methylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(4-methylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one
PubChem CID97032779
Molecular FormulaC11H12N2O3S
Molecular Weight252.30 g/mol
Exact Mass252.06
IUPAC Name5-[(4-methylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one
SMILESCc1ccc(S(=O)(=O)Cc2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C11H12N2O3S/c1-8-2-4-10(5-3-8)17(15,16)7-9-6-11(14)13-12-9/h2-6H,7H2,1H3,(H2,12,13,14)
InChIKeyVMTPNIBADKXAMO-UHFFFAOYSA-N
XLogP0.99
TPSA82.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(4-Methylphenyl)thio]methyl]-1,4-dihydropyrazol-5-one
CID 4746789
1-methyl-3-{[(4-methylphenyl)sulfanyl]methyl}-1H-pyrazol-5-ol
CID 1489523
5-Amino-1-(4-methylphenylsulfonyl)-4-pyrazolin-3-one
CID 11834379
3,4-dimethyl-N'-[(4-methylphenyl)sulfonyl]-2-thioxo-2,3-dihydro-1,3-thiazole-5-carbohydrazide
CID 5123267
5-[(4-Tert-butylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
CID 53318038
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
2-[(4-Methylphenyl)sulfanyl]acetohydrazide
CID 2463153
4-[(4-Methylsulfonylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 10519715
4-[(5-Hydroxy-1-methyl-3-trifluoromethylpyrazol-4-yl)-methylsulfonyl]toluene
CID 68883932
4-[(3-Methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 68884197
4-[(3-Methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;hydrochloride
CID 158208846

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(4-methylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one (CID 97032779) is 5-[(4-methylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(4-methylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(4-methylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one is Cc1ccc(S(=O)(=O)Cc2cc(=O)[nH][nH]2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is VMTPNIBADKXAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-8-2-4-10(5-3-8)17(15,16)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)sulfonylmethyl]-1,2-dihydropyrazol-3-one?
5-[(4-methylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 252.30 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 97032779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).