2-[(4-nitropyrazol-1-yl)methylsulfinyl]acetic acid

C6H7N3O5S — CID 19621750

IUPAC2-[(4-nitropyrazol-1-yl)methylsulfinyl]acetic acid
SMILESO=C(O)CS(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C6H7N3O5S/c10-6(11)3-15(14)4-8-2-5(1-7-8)9(12)13/h1-2H,3-4H2,(H,10,11)
InChIKeyNCTZBQMAHURYMJ-UHFFFAOYSA-N
MW233.20 g/mol
LogP-0.42
Rot. Bonds5

About 2-[(4-nitropyrazol-1-yl)methylsulfinyl]acetic acid

2-[(4-nitropyrazol-1-yl)methylsulfinyl]acetic acid (PubChem CID 19621750) has the molecular formula C6H7N3O5S and a molecular weight of 233.20 g/mol. Its IUPAC name is 2-[(4-nitropyrazol-1-yl)methylsulfinyl]acetic acid.

Molecular Properties

Compound Name2-[(4-nitropyrazol-1-yl)methylsulfinyl]acetic acid
PubChem CID19621750
Molecular FormulaC6H7N3O5S
Molecular Weight233.20 g/mol
Exact Mass233.01
IUPAC Name2-[(4-nitropyrazol-1-yl)methylsulfinyl]acetic acid
SMILESO=C(O)CS(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C6H7N3O5S/c10-6(11)3-15(14)4-8-2-5(1-7-8)9(12)13/h1-2H,3-4H2,(H,10,11)
InChIKeyNCTZBQMAHURYMJ-UHFFFAOYSA-N
XLogP-0.42
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[carboxymethyl-[2-(4-nitropyrazol-1-yl)acetyl]amino]acetic acid
CID 63645061
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
2-methyl-4-(4-nitropyrazol-1-yl)but-2-enoic acid
CID 77075252
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 106672071
2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136
2-ethyl-4-(4-nitropyrazol-1-yl)but-2-enoic acid
CID 77102383
2-[[2-(4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetic acid
CID 60831883
(2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid
CID 54990888
N-benzyl-2-(4-nitropyrazol-1-yl)acetamide
CID 2983141
4-nitro-1-octylpyrazole
CID 50999936
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]acetamide
CID 60733166
methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitropyrazol-1-yl)methylsulfinyl]acetic acid?
The IUPAC name of 2-[(4-nitropyrazol-1-yl)methylsulfinyl]acetic acid (CID 19621750) is 2-[(4-nitropyrazol-1-yl)methylsulfinyl]acetic acid.
What is the SMILES notation for 2-[(4-nitropyrazol-1-yl)methylsulfinyl]acetic acid?
The canonical SMILES for 2-[(4-nitropyrazol-1-yl)methylsulfinyl]acetic acid is O=C(O)CS(=O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 2-[(4-nitropyrazol-1-yl)methylsulfinyl]acetic acid?
The InChIKey is NCTZBQMAHURYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O5S/c10-6(11)3-15(14)4-8-2-5(1-7-8)9(12)13/h1-2H,3-4H2,(H,10,11).
What are the key properties of 2-[(4-nitropyrazol-1-yl)methylsulfinyl]acetic acid?
2-[(4-nitropyrazol-1-yl)methylsulfinyl]acetic acid has a molecular weight of 233.20 g/mol, XLogP of -0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitropyrazol-1-yl)methylsulfinyl]acetic acid is sourced from PubChem (CID 19621750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).