methyl 2-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanoate

C9H13N3O4 — CID 129353772

IUPACmethyl 2-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanoate
SMILESCOC(=O)C(C)(C)n1ncc([N+](=O)[O-])c1C
InChIInChI=1S/C9H13N3O4/c1-6-7(12(14)15)5-10-11(6)9(2,3)8(13)16-4/h5H,1-4H3
InChIKeyCJHATSKUWIUCRC-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.01
Rot. Bonds3

About methyl 2-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanoate

methyl 2-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanoate (PubChem CID 129353772) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is methyl 2-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanoate
PubChem CID129353772
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Namemethyl 2-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanoate
SMILESCOC(=O)C(C)(C)n1ncc([N+](=O)[O-])c1C
InChIInChI=1S/C9H13N3O4/c1-6-7(12(14)15)5-10-11(6)9(2,3)8(13)16-4/h5H,1-4H3
InChIKeyCJHATSKUWIUCRC-UHFFFAOYSA-N
XLogP1.01
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.01
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

2-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanenitrile
CID 165385612
5-methyl-4-nitropyrazole-1-carboxylic acid
CID 90039126
methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 124527649
tert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate
CID 169448587
methyl 3-(5-methyl-4-nitropyrazol-1-yl)cyclobutane-1-carboxylate
CID 135374496
methyl (2S)-2-amino-2-(2-nitrophenyl)propanoate
CID 175893615
methyl 1-[(4-methylpyrazol-1-yl)methyl]-4-nitropyrazole-3-carboxylate
CID 50896784
tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
CID 118288729
N-(3-methoxypropyl)-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539270
tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288867
methyl 2-(1-methyl-4-nitropyrazol-5-yl)acetate
CID 86713803
1-(difluoromethyl)-5-methyl-4-nitropyrazole
CID 50896628

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanoate?
The IUPAC name of methyl 2-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanoate (CID 129353772) is methyl 2-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanoate.
What is the SMILES notation for methyl 2-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanoate?
The canonical SMILES for methyl 2-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanoate is COC(=O)C(C)(C)n1ncc([N+](=O)[O-])c1C.
What is the InChIKey of methyl 2-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanoate?
The InChIKey is CJHATSKUWIUCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-6-7(12(14)15)5-10-11(6)9(2,3)8(13)16-4/h5H,1-4H3.
What are the key properties of methyl 2-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanoate?
methyl 2-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanoate has a molecular weight of 227.22 g/mol, XLogP of 1.01, 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-(5-methyl-4-nitropyrazol-1-yl)propanoate is sourced from PubChem (CID 129353772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).