2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid

C8H11N3O4S — CID 66013162

IUPAC2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1SCC(=O)O
InChIInChI=1S/C8H11N3O4S/c1-3-10-8(16-4-6(12)13)7(11(14)15)5(2)9-10/h3-4H2,1-2H3,(H,12,13)
InChIKeyHTWGOIMLMGYJBQ-UHFFFAOYSA-N
MW245.26 g/mol
LogP1.30
Rot. Bonds5

About 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid

2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid (PubChem CID 66013162) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid
PubChem CID66013162
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Name2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1SCC(=O)O
InChIInChI=1S/C8H11N3O4S/c1-3-10-8(16-4-6(12)13)7(11(14)15)5(2)9-10/h3-4H2,1-2H3,(H,12,13)
InChIKeyHTWGOIMLMGYJBQ-UHFFFAOYSA-N
XLogP1.30
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.30
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

3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutanoic acid
CID 66113919
2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
CID 81230449
3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylpropane-1,2-diol
CID 79682076
2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbenzoic acid
CID 66013358
3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutan-1-ol
CID 66136094
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
3-[ethyl-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]butanoic acid
CID 66012570
2-[1-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclopentyl]acetic acid
CID 66010819
2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid
CID 66017778
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid
CID 66013355
1-ethyl-N,N,3-trimethyl-4-nitropyrazol-5-amine
CID 130557665

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid (CID 66013162) is 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid is CCn1nc(C)c([N+](=O)[O-])c1SCC(=O)O.
What is the InChIKey of 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid?
The InChIKey is HTWGOIMLMGYJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4S/c1-3-10-8(16-4-6(12)13)7(11(14)15)5(2)9-10/h3-4H2,1-2H3,(H,12,13).
What are the key properties of 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid?
2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid has a molecular weight of 245.26 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid is sourced from PubChem (CID 66013162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).