methyl 2,2-dimethyl-4-(5-methyl-3-nitropyrazol-1-yl)-3-oxobutanoate

C11H15N3O5 — CID 112752323

IUPACmethyl 2,2-dimethyl-4-(5-methyl-3-nitropyrazol-1-yl)-3-oxobutanoate
SMILESCOC(=O)C(C)(C)C(=O)Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C11H15N3O5/c1-7-5-9(14(17)18)12-13(7)6-8(15)11(2,3)10(16)19-4/h5H,6H2,1-4H3
InChIKeyDJHNFUHTDFEDBR-UHFFFAOYSA-N
MW269.26 g/mol
LogP0.87
Rot. Bonds5

About methyl 2,2-dimethyl-4-(5-methyl-3-nitropyrazol-1-yl)-3-oxobutanoate

methyl 2,2-dimethyl-4-(5-methyl-3-nitropyrazol-1-yl)-3-oxobutanoate (PubChem CID 112752323) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is methyl 2,2-dimethyl-4-(5-methyl-3-nitropyrazol-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-4-(5-methyl-3-nitropyrazol-1-yl)-3-oxobutanoate
PubChem CID112752323
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Namemethyl 2,2-dimethyl-4-(5-methyl-3-nitropyrazol-1-yl)-3-oxobutanoate
SMILESCOC(=O)C(C)(C)C(=O)Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C11H15N3O5/c1-7-5-9(14(17)18)12-13(7)6-8(15)11(2,3)10(16)19-4/h5H,6H2,1-4H3
InChIKeyDJHNFUHTDFEDBR-UHFFFAOYSA-N
XLogP0.87
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2,2-dimethyl-4-(5-methyl-3-nitropyrazol-1-yl)-3-oxobutanoate with MolForge

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Related Compounds

ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate
CID 771926
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CID 99604140
N-(5-chloro-2-methoxyphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
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methyl 4-[[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]methyl]benzoate
CID 5301199
1-(chloromethyl)-5-methyl-3-nitropyrazole
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N-cyclohexyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749619
ethyl 4-[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]piperazine-1-carboxylate
CID 4773615
N-[(3-methoxyphenyl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 5301950
N-(4-acetylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521235
1-(ethylsulfanylmethyl)-5-methyl-3-nitropyrazole
CID 118976149
N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 124848723
3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283152

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-4-(5-methyl-3-nitropyrazol-1-yl)-3-oxobutanoate?
The IUPAC name of methyl 2,2-dimethyl-4-(5-methyl-3-nitropyrazol-1-yl)-3-oxobutanoate (CID 112752323) is methyl 2,2-dimethyl-4-(5-methyl-3-nitropyrazol-1-yl)-3-oxobutanoate.
What is the SMILES notation for methyl 2,2-dimethyl-4-(5-methyl-3-nitropyrazol-1-yl)-3-oxobutanoate?
The canonical SMILES for methyl 2,2-dimethyl-4-(5-methyl-3-nitropyrazol-1-yl)-3-oxobutanoate is COC(=O)C(C)(C)C(=O)Cn1nc([N+](=O)[O-])cc1C.
What is the InChIKey of methyl 2,2-dimethyl-4-(5-methyl-3-nitropyrazol-1-yl)-3-oxobutanoate?
The InChIKey is DJHNFUHTDFEDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-7-5-9(14(17)18)12-13(7)6-8(15)11(2,3)10(16)19-4/h5H,6H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-4-(5-methyl-3-nitropyrazol-1-yl)-3-oxobutanoate?
methyl 2,2-dimethyl-4-(5-methyl-3-nitropyrazol-1-yl)-3-oxobutanoate has a molecular weight of 269.26 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-4-(5-methyl-3-nitropyrazol-1-yl)-3-oxobutanoate is sourced from PubChem (CID 112752323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).