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

C10H15N3O4S — CID 81230449

IUPAC2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1SC(C)(C)C(=O)O
InChIInChI=1S/C10H15N3O4S/c1-5-12-8(18-10(3,4)9(14)15)7(13(16)17)6(2)11-12/h5H2,1-4H3,(H,14,15)
InChIKeyXJUHVKWXQPSEKH-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.07
Rot. Bonds5

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

2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid (PubChem CID 81230449) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
PubChem CID81230449
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Name2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1SC(C)(C)C(=O)O
InChIInChI=1S/C10H15N3O4S/c1-5-12-8(18-10(3,4)9(14)15)7(13(16)17)6(2)11-12/h5H2,1-4H3,(H,14,15)
InChIKeyXJUHVKWXQPSEKH-UHFFFAOYSA-N
XLogP2.07
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.07
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-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid
CID 66013162
2-methyl-2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoic acid
CID 81229837
2-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
CID 81229237
3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutanoic acid
CID 66113919
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
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropan-1-ol
CID 66013367
3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
CID 66012374
5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid
CID 66013355
2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-methylpropanoic acid
CID 103554742

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid (CID 81230449) is 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid is CCn1nc(C)c([N+](=O)[O-])c1SC(C)(C)C(=O)O.
What is the InChIKey of 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid?
The InChIKey is XJUHVKWXQPSEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-5-12-8(18-10(3,4)9(14)15)7(13(16)17)6(2)11-12/h5H2,1-4H3,(H,14,15).
What are the key properties of 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid?
2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid has a molecular weight of 273.31 g/mol, XLogP of 2.07, 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)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 81230449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).