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

C10H15N3O4S — CID 66113919

IUPAC3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutanoic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1SC(C)CC(=O)O
InChIInChI=1S/C10H15N3O4S/c1-4-12-10(18-6(2)5-8(14)15)9(13(16)17)7(3)11-12/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyOREZPODSPTWNAC-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.07
Rot. Bonds6

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

3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutanoic acid (PubChem CID 66113919) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutanoic acid
PubChem CID66113919
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Name3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutanoic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1SC(C)CC(=O)O
InChIInChI=1S/C10H15N3O4S/c1-4-12-10(18-6(2)5-8(14)15)9(13(16)17)7(3)11-12/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyOREZPODSPTWNAC-UHFFFAOYSA-N
XLogP2.07
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
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

3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutan-1-ol
CID 66136094
2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid
CID 66013162
3-[ethyl-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]butanoic acid
CID 66012570
2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
CID 81230449
2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbenzoic acid
CID 66013358
3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylpropane-1,2-diol
CID 79682076
methyl 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylbutanoate
CID 66115985
3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid
CID 66012315
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
CID 66012374
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutanoic acid
CID 66011790
5-(2-bromo-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66012873

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutanoic acid?
The IUPAC name of 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutanoic acid (CID 66113919) is 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutanoic acid?
The canonical SMILES for 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutanoic acid is CCn1nc(C)c([N+](=O)[O-])c1SC(C)CC(=O)O.
What is the InChIKey of 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutanoic acid?
The InChIKey is OREZPODSPTWNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-4-12-10(18-6(2)5-8(14)15)9(13(16)17)7(3)11-12/h6H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutanoic acid?
3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutanoic acid has a molecular weight of 273.31 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutanoic acid is sourced from PubChem (CID 66113919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).