(4-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone

C5H7N3O3S — CID 117218916

IUPAC(4-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone
SMILESCS(=O)(=O)C(=O)c1[nH]ncc1N
InChIInChI=1S/C5H7N3O3S/c1-12(10,11)5(9)4-3(6)2-7-8-4/h2H,6H2,1H3,(H,7,8)
InChIKeyLCAFKKHGDFANSY-UHFFFAOYSA-N
MW189.20 g/mol
LogP-0.82
Rot. Bonds1

About (4-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone

(4-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone (PubChem CID 117218916) has the molecular formula C5H7N3O3S and a molecular weight of 189.20 g/mol. Its IUPAC name is (4-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone.

Molecular Properties

Compound Name(4-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone
PubChem CID117218916
Molecular FormulaC5H7N3O3S
Molecular Weight189.20 g/mol
Exact Mass189.02
IUPAC Name(4-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone
SMILESCS(=O)(=O)C(=O)c1[nH]ncc1N
InChIInChI=1S/C5H7N3O3S/c1-12(10,11)5(9)4-3(6)2-7-8-4/h2H,6H2,1H3,(H,7,8)
InChIKeyLCAFKKHGDFANSY-UHFFFAOYSA-N
XLogP-0.82
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.20
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone?
The IUPAC name of (4-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone (CID 117218916) is (4-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone.
What is the SMILES notation for (4-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone?
The canonical SMILES for (4-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone is CS(=O)(=O)C(=O)c1[nH]ncc1N.
What is the InChIKey of (4-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone?
The InChIKey is LCAFKKHGDFANSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O3S/c1-12(10,11)5(9)4-3(6)2-7-8-4/h2H,6H2,1H3,(H,7,8).
What are the key properties of (4-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone?
(4-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone has a molecular weight of 189.20 g/mol, XLogP of -0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone is sourced from PubChem (CID 117218916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).