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

C5H7N3O3S — CID 117215259

IUPAC(3-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone
SMILESCS(=O)(=O)C(=O)c1cc(N)n[nH]1
InChIInChI=1S/C5H7N3O3S/c1-12(10,11)5(9)3-2-4(6)8-7-3/h2H,1H3,(H3,6,7,8)
InChIKeyAUEBIOLKIQVMQW-UHFFFAOYSA-N
MW189.20 g/mol
LogP-0.82
Rot. Bonds1

About (3-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone

(3-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone (PubChem CID 117215259) has the molecular formula C5H7N3O3S and a molecular weight of 189.20 g/mol. Its IUPAC name is (3-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone.

Molecular Properties

Compound Name(3-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone
PubChem CID117215259
Molecular FormulaC5H7N3O3S
Molecular Weight189.20 g/mol
Exact Mass189.02
IUPAC Name(3-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone
SMILESCS(=O)(=O)C(=O)c1cc(N)n[nH]1
InChIInChI=1S/C5H7N3O3S/c1-12(10,11)5(9)3-2-4(6)8-7-3/h2H,1H3,(H3,6,7,8)
InChIKeyAUEBIOLKIQVMQW-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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Related Compounds

1-(3-amino-1H-pyrazol-5-yl)propan-1-one
CID 143337628
5-prop-1-en-2-yl-1H-pyrazol-3-amine
CID 68570243
(3-amino-1H-pyrazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 64523295
3-amino-N,N-bis(2-methylpropyl)-1H-pyrazole-5-carboxamide
CID 64523835
3-amino-N-pentyl-1H-pyrazole-5-carboxamide
CID 64525391
3-amino-N-butan-2-yl-1H-pyrazole-5-carboxamide
CID 64524201
3-methylbutyl 3-amino-1H-pyrazole-5-carboxylate
CID 64526036
3-amino-N-[1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide
CID 64524871
3-amino-N-[2-(ethylamino)-2-oxoethyl]-1H-pyrazole-5-carboxamide
CID 64524226
3-amino-N-(2-fluoro-5-methylphenyl)-1H-pyrazole-5-carboxamide
CID 64524613
(4-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone
CID 117218916
3-amino-N-(4-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
CID 107733021

Frequently Asked Questions

What is the IUPAC name of (3-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone?
The IUPAC name of (3-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone (CID 117215259) is (3-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone.
What is the SMILES notation for (3-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone?
The canonical SMILES for (3-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone is CS(=O)(=O)C(=O)c1cc(N)n[nH]1.
What is the InChIKey of (3-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone?
The InChIKey is AUEBIOLKIQVMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O3S/c1-12(10,11)5(9)3-2-4(6)8-7-3/h2H,1H3,(H3,6,7,8).
What are the key properties of (3-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone?
(3-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 (3-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone is sourced from PubChem (CID 117215259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).