2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid

C9H13N3O4S — CID 66017778

IUPAC2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid
SMILESCC(C)c1nn(C)c(SCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O4S/c1-5(2)7-8(12(15)16)9(11(3)10-7)17-4-6(13)14/h5H,4H2,1-3H3,(H,13,14)
InChIKeyUNLLSACYMINAGH-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.63
Rot. Bonds5

About 2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid

2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid (PubChem CID 66017778) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid
PubChem CID66017778
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid
SMILESCC(C)c1nn(C)c(SCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O4S/c1-5(2)7-8(12(15)16)9(11(3)10-7)17-4-6(13)14/h5H,4H2,1-3H3,(H,13,14)
InChIKeyUNLLSACYMINAGH-UHFFFAOYSA-N
XLogP1.63
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.63
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-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylbutan-1-ol
CID 66137662
3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
CID 64913929
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate
CID 7174458
2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid
CID 66013162
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide
CID 45097304
1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidine-3-carboxylic acid
CID 66019711
4-methyl-2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentanoic acid
CID 104571756
5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
CID 66011378
2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-3-one
CID 66012930
O-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 79426492
2-[methyl-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanol
CID 66019201
3-methoxy-4-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]butanoic acid
CID 103153761

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid (CID 66017778) is 2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid is CC(C)c1nn(C)c(SCC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid?
The InChIKey is UNLLSACYMINAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-5(2)7-8(12(15)16)9(11(3)10-7)17-4-6(13)14/h5H,4H2,1-3H3,(H,13,14).
What are the key properties of 2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid?
2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid has a molecular weight of 259.29 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid is sourced from PubChem (CID 66017778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).