2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid

C12H18N4O5S — CID 119242165

IUPAC2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid
SMILESCc1nn(CCC(=O)NCCSCC(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O5S/c1-8-12(16(20)21)9(2)15(14-8)5-3-10(17)13-4-6-22-7-11(18)19/h3-7H2,1-2H3,(H,13,17)(H,18,19)
InChIKeyFRSPZMQIFSMADB-UHFFFAOYSA-N
MW330.37 g/mol
LogP0.73
Rot. Bonds9

About 2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid

2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid (PubChem CID 119242165) has the molecular formula C12H18N4O5S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid
PubChem CID119242165
Molecular FormulaC12H18N4O5S
Molecular Weight330.37 g/mol
Exact Mass330.10
IUPAC Name2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid
SMILESCc1nn(CCC(=O)NCCSCC(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O5S/c1-8-12(16(20)21)9(2)15(14-8)5-3-10(17)13-4-6-22-7-11(18)19/h3-7H2,1-2H3,(H,13,17)(H,18,19)
InChIKeyFRSPZMQIFSMADB-UHFFFAOYSA-N
XLogP0.73
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid
CID 119220044
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19557948
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 19557901
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557958
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-hydroxyphenyl)propyl]propanamide
CID 56792528
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-2,3-dimethylbutyl)propanamide
CID 111484049
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methylpyrazol-3-yl)methyl]propanamide
CID 19557805
N-(2-amino-2-phenylethyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 119529652
3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-ethylamino]propanoic acid
CID 119191397
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 19557792
5-(3,5-dimethyl-4-nitropyrazol-1-yl)pentanehydrazide
CID 63577216

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid (CID 119242165) is 2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid is Cc1nn(CCC(=O)NCCSCC(=O)O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid?
The InChIKey is FRSPZMQIFSMADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5S/c1-8-12(16(20)21)9(2)15(14-8)5-3-10(17)13-4-6-22-7-11(18)19/h3-7H2,1-2H3,(H,13,17)(H,18,19).
What are the key properties of 2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid?
2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid has a molecular weight of 330.37 g/mol, XLogP of 0.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).