3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-ethylamino]propanoic acid

C13H20N4O5 — CID 119191397

IUPAC3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H20N4O5/c1-4-15(7-6-12(19)20)11(18)5-8-16-10(3)13(17(21)22)9(2)14-16/h4-8H2,1-3H3,(H,19,20)
InChIKeyUVRKYTTVDJLZCA-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.12
Rot. Bonds8

About 3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-ethylamino]propanoic acid

3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-ethylamino]propanoic acid (PubChem CID 119191397) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-ethylamino]propanoic acid
PubChem CID119191397
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Name3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H20N4O5/c1-4-15(7-6-12(19)20)11(18)5-8-16-10(3)13(17(21)22)9(2)14-16/h4-8H2,1-3H3,(H,19,20)
InChIKeyUVRKYTTVDJLZCA-UHFFFAOYSA-N
XLogP1.12
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.12
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-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19557948
6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid
CID 119220044
2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119242165
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-piperidin-4-yl-N-propylpropanamide
CID 119826337
3-[ethyl-[3-(4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid
CID 61008710
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 19557901
5-(3,5-dimethyl-4-nitropyrazol-1-yl)pentanehydrazide
CID 63577216
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxyethyl)-N-propylacetamide
CID 60655946
2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-phenylbutanoic acid
CID 119201944
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-ethylamino]propanoic acid?
The IUPAC name of 3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-ethylamino]propanoic acid (CID 119191397) is 3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)CCn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of 3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-ethylamino]propanoic acid?
The InChIKey is UVRKYTTVDJLZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5/c1-4-15(7-6-12(19)20)11(18)5-8-16-10(3)13(17(21)22)9(2)14-16/h4-8H2,1-3H3,(H,19,20).
What are the key properties of 3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-ethylamino]propanoic acid?
3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-ethylamino]propanoic acid has a molecular weight of 312.33 g/mol, XLogP of 1.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-ethylamino]propanoic acid is sourced from PubChem (CID 119191397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).