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

C6H9N3O3S — CID 117213601

IUPAC(5-amino-1H-pyrazol-4-yl)-ethylsulfonylmethanone
SMILESCCS(=O)(=O)C(=O)c1cn[nH]c1N
InChIInChI=1S/C6H9N3O3S/c1-2-13(11,12)6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H3,7,8,9)
InChIKeyCMFBODAFTCMZKP-UHFFFAOYSA-N
MW203.22 g/mol
LogP-0.43
Rot. Bonds2

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

(5-amino-1H-pyrazol-4-yl)-ethylsulfonylmethanone (PubChem CID 117213601) has the molecular formula C6H9N3O3S and a molecular weight of 203.22 g/mol. Its IUPAC name is (5-amino-1H-pyrazol-4-yl)-ethylsulfonylmethanone.

Molecular Properties

Compound Name(5-amino-1H-pyrazol-4-yl)-ethylsulfonylmethanone
PubChem CID117213601
Molecular FormulaC6H9N3O3S
Molecular Weight203.22 g/mol
Exact Mass203.04
IUPAC Name(5-amino-1H-pyrazol-4-yl)-ethylsulfonylmethanone
SMILESCCS(=O)(=O)C(=O)c1cn[nH]c1N
InChIInChI=1S/C6H9N3O3S/c1-2-13(11,12)6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H3,7,8,9)
InChIKeyCMFBODAFTCMZKP-UHFFFAOYSA-N
XLogP-0.43
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 5-0.43
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

5-amino-N,N-dipropyl-1H-pyrazole-4-carboxamide
CID 43159428
(5-amino-1-methylpyrazol-4-yl)-ethylsulfonylmethanone
CID 117213604
4-(1-ethoxyethenyl)-1H-pyrazol-5-amine
CID 143550439
5-amino-N-butyl-N-methyl-1H-pyrazole-4-carboxamide
CID 43159518
5-amino-1H-pyrazole-4-carbothioic S-acid
CID 117213718
1-(5-amino-1H-pyrazol-4-yl)-2-(5-ethylthiophen-2-yl)ethanone
CID 65360332
1-(5-amino-1H-pyrazol-4-yl)nonan-1-one
CID 65360544
1-(5-amino-1H-pyrazol-4-yl)heptan-1-one
CID 65360495
5-amino-N-(2-aminoethyl)-1H-pyrazole-4-carboxamide
CID 110484096
5-amino-N-[2-[di(propan-2-yl)amino]ethyl]-1H-pyrazole-4-carboxamide
CID 43159436
1-(5-amino-1H-pyrazol-4-yl)-2-(2,4,6-trimethylphenyl)ethanone
CID 65360553
5-amino-N-(2,2-dimethylpropyl)-1H-pyrazole-4-carboxamide
CID 61168270

Frequently Asked Questions

What is the IUPAC name of (5-amino-1H-pyrazol-4-yl)-ethylsulfonylmethanone?
The IUPAC name of (5-amino-1H-pyrazol-4-yl)-ethylsulfonylmethanone (CID 117213601) is (5-amino-1H-pyrazol-4-yl)-ethylsulfonylmethanone.
What is the SMILES notation for (5-amino-1H-pyrazol-4-yl)-ethylsulfonylmethanone?
The canonical SMILES for (5-amino-1H-pyrazol-4-yl)-ethylsulfonylmethanone is CCS(=O)(=O)C(=O)c1cn[nH]c1N.
What is the InChIKey of (5-amino-1H-pyrazol-4-yl)-ethylsulfonylmethanone?
The InChIKey is CMFBODAFTCMZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3S/c1-2-13(11,12)6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H3,7,8,9).
What are the key properties of (5-amino-1H-pyrazol-4-yl)-ethylsulfonylmethanone?
(5-amino-1H-pyrazol-4-yl)-ethylsulfonylmethanone has a molecular weight of 203.22 g/mol, XLogP of -0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1H-pyrazol-4-yl)-ethylsulfonylmethanone is sourced from PubChem (CID 117213601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).