methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate

C8H11N3O4 — CID 124527649

IUPACmethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
SMILESCOC(=O)C(C)(C)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C8H11N3O4/c1-8(2,7(12)15-3)10-5-6(4-9-10)11(13)14/h4-5H,1-3H3
InChIKeyRJWGSLNFGVADPD-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.70
Rot. Bonds3

About methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate

methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate (PubChem CID 124527649) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
PubChem CID124527649
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Namemethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
SMILESCOC(=O)C(C)(C)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C8H11N3O4/c1-8(2,7(12)15-3)10-5-6(4-9-10)11(13)14/h4-5H,1-3H3
InChIKeyRJWGSLNFGVADPD-UHFFFAOYSA-N
XLogP0.70
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.70
H-Bond Donors ≤ 50
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

ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 4773128
1-cyclopropylethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 75395080
4-methoxy-2-methyl-2-(4-nitropyrazol-1-yl)butanoic acid
CID 115001116
(2S)-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]propanoic acid
CID 119238416
2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120697796
N-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 95156216
2-methyl-2-(4-nitropyrazol-1-yl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119454304
(2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid
CID 119364109
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19340579
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19571772
1-[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119166615
4-nitro-1-(2-phenylpropan-2-yl)pyrazole
CID 71259543

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate?
The IUPAC name of methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate (CID 124527649) is methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate.
What is the SMILES notation for methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate?
The canonical SMILES for methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate is COC(=O)C(C)(C)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate?
The InChIKey is RJWGSLNFGVADPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-8(2,7(12)15-3)10-5-6(4-9-10)11(13)14/h4-5H,1-3H3.
What are the key properties of methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate?
methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate has a molecular weight of 213.19 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate is sourced from PubChem (CID 124527649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).