3-(3,5-dinitropyrazol-1-yl)-2-methylpropanoic acid

C7H8N4O6 — CID 146680362

IUPAC3-(3,5-dinitropyrazol-1-yl)-2-methylpropanoic acid
SMILESCC(Cn1nc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C7H8N4O6/c1-4(7(12)13)3-9-6(11(16)17)2-5(8-9)10(14)15/h2,4H,3H2,1H3,(H,12,13)
InChIKeyRSYCGEFXWMBSPU-UHFFFAOYSA-N
MW244.16 g/mol
LogP0.42
Rot. Bonds5

About 3-(3,5-dinitropyrazol-1-yl)-2-methylpropanoic acid

3-(3,5-dinitropyrazol-1-yl)-2-methylpropanoic acid (PubChem CID 146680362) has the molecular formula C7H8N4O6 and a molecular weight of 244.16 g/mol. Its IUPAC name is 3-(3,5-dinitropyrazol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3,5-dinitropyrazol-1-yl)-2-methylpropanoic acid
PubChem CID146680362
Molecular FormulaC7H8N4O6
Molecular Weight244.16 g/mol
Exact Mass244.04
IUPAC Name3-(3,5-dinitropyrazol-1-yl)-2-methylpropanoic acid
SMILESCC(Cn1nc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C7H8N4O6/c1-4(7(12)13)3-9-6(11(16)17)2-5(8-9)10(14)15/h2,4H,3H2,1H3,(H,12,13)
InChIKeyRSYCGEFXWMBSPU-UHFFFAOYSA-N
XLogP0.42
TPSA141.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-dinitropyrazol-1-yl)propanoic acid
CID 146680360
2-(3,5-dinitropyrazol-1-yl)propanoic acid
CID 146680358
N-methyl-1-(2-methylpropyl)-3-nitropyrazole-5-carboxamide;N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide
CID 161146532
N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide
CID 145428059
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283212
(2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one
CID 51391159
(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid
CID 845395
[(Z)-[amino(phenyl)methylidene]amino] 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoate
CID 19290123
1-[5-(bromomethyl)-3-nitropyrazol-1-yl]propan-2-ol
CID 86684478
N-cycloheptyl-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 4774730
(2R)-N-(2,5-difluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 51390873
1-(chloromethyl)-5-methyl-3-nitropyrazole
CID 7172341

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dinitropyrazol-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(3,5-dinitropyrazol-1-yl)-2-methylpropanoic acid (CID 146680362) is 3-(3,5-dinitropyrazol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3,5-dinitropyrazol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3,5-dinitropyrazol-1-yl)-2-methylpropanoic acid is CC(Cn1nc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-(3,5-dinitropyrazol-1-yl)-2-methylpropanoic acid?
The InChIKey is RSYCGEFXWMBSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O6/c1-4(7(12)13)3-9-6(11(16)17)2-5(8-9)10(14)15/h2,4H,3H2,1H3,(H,12,13).
What are the key properties of 3-(3,5-dinitropyrazol-1-yl)-2-methylpropanoic acid?
3-(3,5-dinitropyrazol-1-yl)-2-methylpropanoic acid has a molecular weight of 244.16 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dinitropyrazol-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 146680362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).