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

C10H15N3O4S — CID 81229237

IUPAC2-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
SMILESCCc1nn(C)c(SC(C)(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4S/c1-5-6-7(13(16)17)8(12(4)11-6)18-10(2,3)9(14)15/h5H2,1-4H3,(H,14,15)
InChIKeyFCDKYJSSRDWZME-UHFFFAOYSA-N
MW273.31 g/mol
LogP1.85
Rot. Bonds5

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

2-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid (PubChem CID 81229237) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
PubChem CID81229237
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Name2-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
SMILESCCc1nn(C)c(SC(C)(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4S/c1-5-6-7(13(16)17)8(12(4)11-6)18-10(2,3)9(14)15/h5H2,1-4H3,(H,14,15)
InChIKeyFCDKYJSSRDWZME-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
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)sulfanyl-2-methylpropanoic acid
CID 81230449
2-[ethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
CID 66015352
2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]-2-methylpropanoic acid
CID 66015351
(2R)-2-acetamido-3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylpropanoic acid
CID 107775158
2-methyl-2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoic acid
CID 81229837
3-ethyl-1,5-dimethyl-4-nitropyrazole
CID 89037224
2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-methylpropanoic acid
CID 103554742
2-[carboxymethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]acetic acid
CID 66015955
2-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-methylpropane-1,2-diamine
CID 66016810
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylpropanoic acid
CID 81227720
1-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445571
3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-1,1,1-trifluoropropan-2-ol
CID 103888520

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid (CID 81229237) is 2-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid is CCc1nn(C)c(SC(C)(C)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid?
The InChIKey is FCDKYJSSRDWZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-5-6-7(13(16)17)8(12(4)11-6)18-10(2,3)9(14)15/h5H2,1-4H3,(H,14,15).
What are the key properties of 2-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid?
2-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid has a molecular weight of 273.31 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 81229237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).