2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylacetic acid

C7H9N3O4S — CID 43554068

IUPAC2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylacetic acid
SMILESCc1nn(C)c(SCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O4S/c1-4-6(10(13)14)7(9(2)8-4)15-3-5(11)12/h3H2,1-2H3,(H,11,12)
InChIKeyGQMVJWXTRWPZCF-UHFFFAOYSA-N
MW231.23 g/mol
LogP0.81
Rot. Bonds4

About 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylacetic acid

2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylacetic acid (PubChem CID 43554068) has the molecular formula C7H9N3O4S and a molecular weight of 231.23 g/mol. Its IUPAC name is 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylacetic acid
PubChem CID43554068
Molecular FormulaC7H9N3O4S
Molecular Weight231.23 g/mol
Exact Mass231.03
IUPAC Name2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylacetic acid
SMILESCc1nn(C)c(SCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O4S/c1-4-6(10(13)14)7(9(2)8-4)15-3-5(11)12/h3H2,1-2H3,(H,11,12)
InChIKeyGQMVJWXTRWPZCF-UHFFFAOYSA-N
XLogP0.81
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 50.81
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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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylacetic acid?
The IUPAC name of 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylacetic acid (CID 43554068) is 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylacetic acid is Cc1nn(C)c(SCC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylacetic acid?
The InChIKey is GQMVJWXTRWPZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4S/c1-4-6(10(13)14)7(9(2)8-4)15-3-5(11)12/h3H2,1-2H3,(H,11,12).
What are the key properties of 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylacetic acid?
2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylacetic acid has a molecular weight of 231.23 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylacetic acid is sourced from PubChem (CID 43554068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).