4-methoxy-2-methyl-2-(4-nitropyrazol-1-yl)butanoic acid

C9H13N3O5 — CID 115001116

IUPAC4-methoxy-2-methyl-2-(4-nitropyrazol-1-yl)butanoic acid
SMILESCOCCC(C)(C(=O)O)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H13N3O5/c1-9(8(13)14,3-4-17-2)11-6-7(5-10-11)12(15)16/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyHVXDKGVHXMVYAF-UHFFFAOYSA-N
MW243.22 g/mol
LogP0.63
Rot. Bonds6

About 4-methoxy-2-methyl-2-(4-nitropyrazol-1-yl)butanoic acid

4-methoxy-2-methyl-2-(4-nitropyrazol-1-yl)butanoic acid (PubChem CID 115001116) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is 4-methoxy-2-methyl-2-(4-nitropyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-methyl-2-(4-nitropyrazol-1-yl)butanoic acid
PubChem CID115001116
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name4-methoxy-2-methyl-2-(4-nitropyrazol-1-yl)butanoic acid
SMILESCOCCC(C)(C(=O)O)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H13N3O5/c1-9(8(13)14,3-4-17-2)11-6-7(5-10-11)12(15)16/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyHVXDKGVHXMVYAF-UHFFFAOYSA-N
XLogP0.63
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 50.63
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-(4-chloropyrazol-1-yl)-4-methoxy-2-methylbutanoic acid
CID 115000666
methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 124527649
ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 4773128
2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120697796
4-nitro-1-(2-phenylpropan-2-yl)pyrazole
CID 71259543
(2S)-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]propanoic acid
CID 119238416
N-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 95156216
(2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid
CID 119364109
2-methyl-2-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoic acid
CID 120697013
1-cyclopropylethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 75395080
1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one
CID 107507631
1-[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119166615

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-2-(4-nitropyrazol-1-yl)butanoic acid?
The IUPAC name of 4-methoxy-2-methyl-2-(4-nitropyrazol-1-yl)butanoic acid (CID 115001116) is 4-methoxy-2-methyl-2-(4-nitropyrazol-1-yl)butanoic acid.
What is the SMILES notation for 4-methoxy-2-methyl-2-(4-nitropyrazol-1-yl)butanoic acid?
The canonical SMILES for 4-methoxy-2-methyl-2-(4-nitropyrazol-1-yl)butanoic acid is COCCC(C)(C(=O)O)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 4-methoxy-2-methyl-2-(4-nitropyrazol-1-yl)butanoic acid?
The InChIKey is HVXDKGVHXMVYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5/c1-9(8(13)14,3-4-17-2)11-6-7(5-10-11)12(15)16/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 4-methoxy-2-methyl-2-(4-nitropyrazol-1-yl)butanoic acid?
4-methoxy-2-methyl-2-(4-nitropyrazol-1-yl)butanoic acid has a molecular weight of 243.22 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-2-(4-nitropyrazol-1-yl)butanoic acid is sourced from PubChem (CID 115001116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).