3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid

C8H11N3O4 — CID 4137846

IUPAC3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
SMILESCc1nn(CCC(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4/c1-5-8(11(14)15)6(2)10(9-5)4-3-7(12)13/h3-4H2,1-2H3,(H,12,13)
InChIKeyVGKCUVQITAZDAF-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.88
Rot. Bonds4

About 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid

3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid (PubChem CID 4137846) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
PubChem CID4137846
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
SMILESCc1nn(CCC(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4/c1-5-8(11(14)15)6(2)10(9-5)4-3-7(12)13/h3-4H2,1-2H3,(H,12,13)
InChIKeyVGKCUVQITAZDAF-UHFFFAOYSA-N
XLogP0.88
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-ethylamino]propanoic acid
CID 119191397
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
2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119242165
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
5-(3,5-dimethyl-4-nitropyrazol-1-yl)pentanehydrazide
CID 63577216
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 19557901
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 17020847
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-hydroxy-5-methylphenyl)propan-1-one
CID 12024872
5-cyclohexyl-4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]pentanoic acid
CID 122056753
2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 64581687

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid?
The IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid (CID 4137846) is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid?
The canonical SMILES for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid is Cc1nn(CCC(=O)O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid?
The InChIKey is VGKCUVQITAZDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-5-8(11(14)15)6(2)10(9-5)4-3-7(12)13/h3-4H2,1-2H3,(H,12,13).
What are the key properties of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid?
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid has a molecular weight of 213.19 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid is sourced from PubChem (CID 4137846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).