(5-amino-1-ethylpyrazol-3-yl)-methylsulfonylmethanone

C7H11N3O3S — CID 117215438

IUPAC(5-amino-1-ethylpyrazol-3-yl)-methylsulfonylmethanone
SMILESCCn1nc(C(=O)S(C)(=O)=O)cc1N
InChIInChI=1S/C7H11N3O3S/c1-3-10-6(8)4-5(9-10)7(11)14(2,12)13/h4H,3,8H2,1-2H3
InChIKeyKNSAGFMBXXIVNL-UHFFFAOYSA-N
MW217.25 g/mol
LogP-0.33
Rot. Bonds2

About (5-amino-1-ethylpyrazol-3-yl)-methylsulfonylmethanone

(5-amino-1-ethylpyrazol-3-yl)-methylsulfonylmethanone (PubChem CID 117215438) has the molecular formula C7H11N3O3S and a molecular weight of 217.25 g/mol. Its IUPAC name is (5-amino-1-ethylpyrazol-3-yl)-methylsulfonylmethanone.

Molecular Properties

Compound Name(5-amino-1-ethylpyrazol-3-yl)-methylsulfonylmethanone
PubChem CID117215438
Molecular FormulaC7H11N3O3S
Molecular Weight217.25 g/mol
Exact Mass217.05
IUPAC Name(5-amino-1-ethylpyrazol-3-yl)-methylsulfonylmethanone
SMILESCCn1nc(C(=O)S(C)(=O)=O)cc1N
InChIInChI=1S/C7H11N3O3S/c1-3-10-6(8)4-5(9-10)7(11)14(2,12)13/h4H,3,8H2,1-2H3
InChIKeyKNSAGFMBXXIVNL-UHFFFAOYSA-N
XLogP-0.33
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 ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-amino-1-ethylpyrazol-3-yl)-methylsulfonylmethanone?
The IUPAC name of (5-amino-1-ethylpyrazol-3-yl)-methylsulfonylmethanone (CID 117215438) is (5-amino-1-ethylpyrazol-3-yl)-methylsulfonylmethanone.
What is the SMILES notation for (5-amino-1-ethylpyrazol-3-yl)-methylsulfonylmethanone?
The canonical SMILES for (5-amino-1-ethylpyrazol-3-yl)-methylsulfonylmethanone is CCn1nc(C(=O)S(C)(=O)=O)cc1N.
What is the InChIKey of (5-amino-1-ethylpyrazol-3-yl)-methylsulfonylmethanone?
The InChIKey is KNSAGFMBXXIVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3S/c1-3-10-6(8)4-5(9-10)7(11)14(2,12)13/h4H,3,8H2,1-2H3.
What are the key properties of (5-amino-1-ethylpyrazol-3-yl)-methylsulfonylmethanone?
(5-amino-1-ethylpyrazol-3-yl)-methylsulfonylmethanone has a molecular weight of 217.25 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1-ethylpyrazol-3-yl)-methylsulfonylmethanone is sourced from PubChem (CID 117215438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).