(5-amino-1-methylpyrazol-4-yl)-ethylsulfonylmethanone

C7H11N3O3S — CID 117213604

IUPAC(5-amino-1-methylpyrazol-4-yl)-ethylsulfonylmethanone
SMILESCCS(=O)(=O)C(=O)c1cnn(C)c1N
InChIInChI=1S/C7H11N3O3S/c1-3-14(12,13)7(11)5-4-9-10(2)6(5)8/h4H,3,8H2,1-2H3
InChIKeyQVNHMGLIWGEWIS-UHFFFAOYSA-N
MW217.25 g/mol
LogP-0.42
Rot. Bonds2

About (5-amino-1-methylpyrazol-4-yl)-ethylsulfonylmethanone

(5-amino-1-methylpyrazol-4-yl)-ethylsulfonylmethanone (PubChem CID 117213604) has the molecular formula C7H11N3O3S and a molecular weight of 217.25 g/mol. Its IUPAC name is (5-amino-1-methylpyrazol-4-yl)-ethylsulfonylmethanone.

Molecular Properties

Compound Name(5-amino-1-methylpyrazol-4-yl)-ethylsulfonylmethanone
PubChem CID117213604
Molecular FormulaC7H11N3O3S
Molecular Weight217.25 g/mol
Exact Mass217.05
IUPAC Name(5-amino-1-methylpyrazol-4-yl)-ethylsulfonylmethanone
SMILESCCS(=O)(=O)C(=O)c1cnn(C)c1N
InChIInChI=1S/C7H11N3O3S/c1-3-14(12,13)7(11)5-4-9-10(2)6(5)8/h4H,3,8H2,1-2H3
InChIKeyQVNHMGLIWGEWIS-UHFFFAOYSA-N
XLogP-0.42
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-ethylsulfonylcarbonyl-1-methylpyrazole-4-carboxylic acid
CID 117218926
(5-amino-1H-pyrazol-4-yl)-ethylsulfonylmethanone
CID 117213601
5-amino-1-methyl-N-pentan-3-ylpyrazole-4-carboxamide
CID 115330307
5-amino-1-methyl-N-(3-methylsulfonylpropyl)pyrazole-4-carboxamide
CID 115330667
5-amino-N-butyl-1-methylpyrazole-4-carboxamide
CID 80503275
5-amino-1-methyl-N-(2-methylpropyl)-N-pentan-3-ylpyrazole-4-carboxamide
CID 115330996
1-(5-amino-1-methylpyrazol-4-yl)-2-(1-ethylimidazol-2-yl)ethanone
CID 79744377
5-amino-N-(2-amino-2-oxoethyl)-1-methyl-N-propan-2-ylpyrazole-4-carboxamide
CID 113288547
5-amino-N,1-dimethyl-N-pentan-2-ylpyrazole-4-carboxamide
CID 115330445
propan-2-yl 5-amino-1-methylpyrazole-4-carboxylate
CID 52911784
4-ethyl-1-methylpyrazol-5-amine
CID 22456644
5-amino-N-(1-ethylcyclobutyl)-1-methylpyrazole-4-carboxamide
CID 104625668

Frequently Asked Questions

What is the IUPAC name of (5-amino-1-methylpyrazol-4-yl)-ethylsulfonylmethanone?
The IUPAC name of (5-amino-1-methylpyrazol-4-yl)-ethylsulfonylmethanone (CID 117213604) is (5-amino-1-methylpyrazol-4-yl)-ethylsulfonylmethanone.
What is the SMILES notation for (5-amino-1-methylpyrazol-4-yl)-ethylsulfonylmethanone?
The canonical SMILES for (5-amino-1-methylpyrazol-4-yl)-ethylsulfonylmethanone is CCS(=O)(=O)C(=O)c1cnn(C)c1N.
What is the InChIKey of (5-amino-1-methylpyrazol-4-yl)-ethylsulfonylmethanone?
The InChIKey is QVNHMGLIWGEWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3S/c1-3-14(12,13)7(11)5-4-9-10(2)6(5)8/h4H,3,8H2,1-2H3.
What are the key properties of (5-amino-1-methylpyrazol-4-yl)-ethylsulfonylmethanone?
(5-amino-1-methylpyrazol-4-yl)-ethylsulfonylmethanone has a molecular weight of 217.25 g/mol, XLogP of -0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1-methylpyrazol-4-yl)-ethylsulfonylmethanone is sourced from PubChem (CID 117213604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).