(5-Methyl-4-nitro-2H-pyrazole-3-sulfinyl)-acetic acid

Base Information

• Chemical Name: (5-Methyl-4-nitro-2H-pyrazole-3-sulfinyl)-acetic acid
• CAS No.: 1030388-56-7
• Molecular Formula: C6H7N3O5S
• Molecular Weight: 233.20
• DSSTox Substance ID: DTXSID301328185
• ChEMBL ID: CHEMBL1582755
• Mol file: 1030388-56-7.mol

Synonyms:1030388-56-7;(5-Methyl-4-nitro-2H-pyrazole-3-sulfinyl)-acetic acid;2-((3-Methyl-4-nitro-1H-pyrazol-5-yl)sulfinyl)acetic acid;2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfinyl]acetic acid;MFCD04967436;[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfinyl]acetic acid;2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfinyl]acetic acid;2-((5-Methyl-4-nitro-1h-pyrazol-3-yl)sulfinyl)acetic acid;MLS000716649;2-[(3-methyl-4-nitropyrazol-5-yl)sulfinyl]acetic acid;CHEMBL1582755;DTXSID301328185;HMS2638P09;HMS3364O21;BBL037970;STK346691;AKOS000302842;AKOS015922272;SMR000278166;CS-0279470;EN300-83663;A927134;2-((3-Methyl-4-nitro-1H-pyrazol-5-yl)sulfinyl)aceticacid

Chemical Property of (5-Methyl-4-nitro-2H-pyrazole-3-sulfinyl)-acetic acid

Chemical Property:

• PKA: 1.84±0.10(Predicted)
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 233.01064151
• Heavy Atom Count: 15
• Complexity: 304

Purity/Quality:

97% ^*data from raw suppliers

(5-Methyl-4-nitro-2H-pyrazole-3-sulfinyl)-acetic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C(=NN1)S(=O)CC(=O)O)[N+](=O)[O-]