4-amino-2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one

C12H15N3O3S — CID 103995370

IUPAC4-amino-2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one
SMILESCS(=O)(=O)CCn1[nH]c(-c2ccccc2)c(N)c1=O
InChIInChI=1S/C12H15N3O3S/c1-19(17,18)8-7-15-12(16)10(13)11(14-15)9-5-3-2-4-6-9/h2-6,14H,7-8,13H2,1H3
InChIKeyJQKADKLLVHVCIS-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.47
Rot. Bonds4

About 4-amino-2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one

4-amino-2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one (PubChem CID 103995370) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 4-amino-2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one
PubChem CID103995370
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name4-amino-2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one
SMILESCS(=O)(=O)CCn1[nH]c(-c2ccccc2)c(N)c1=O
InChIInChI=1S/C12H15N3O3S/c1-19(17,18)8-7-15-12(16)10(13)11(14-15)9-5-3-2-4-6-9/h2-6,14H,7-8,13H2,1H3
InChIKeyJQKADKLLVHVCIS-UHFFFAOYSA-N
XLogP0.47
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

S-[2-[5-(2-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]ethyl] ethanethioate
CID 147081201
1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-ol
CID 51054868
2-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-fluorophenyl)-1H-pyrazol-3-one
CID 52322783
2-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-fluorophenyl)-1H-pyrazol-3-one
CID 52322784
3-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]propane-1-sulfonic acid
CID 21396872
3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)propane-1-sulfonic acid
CID 21396873
4-amino-2-methyl-5-phenyl-1H-pyrazol-3-one
CID 21563868
2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-sulfonic acid
CID 53843656
(2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid
CID 54008981
[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonic acid
CID 56619903
2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one
CID 66022156
2-Benzyl-6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 67371971

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-amino-2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one (CID 103995370) is 4-amino-2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-amino-2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-amino-2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one is CS(=O)(=O)CCn1[nH]c(-c2ccccc2)c(N)c1=O.
What is the InChIKey of 4-amino-2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one?
The InChIKey is JQKADKLLVHVCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-19(17,18)8-7-15-12(16)10(13)11(14-15)9-5-3-2-4-6-9/h2-6,14H,7-8,13H2,1H3.
What are the key properties of 4-amino-2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one?
4-amino-2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one has a molecular weight of 281.34 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 103995370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).