tert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate

C10H15N3O4 — CID 169448587

IUPACtert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate
SMILESCc1c([N+](=O)[O-])cnn1CC(=O)OC(C)(C)C
InChIInChI=1S/C10H15N3O4/c1-7-8(13(15)16)5-11-12(7)6-9(14)17-10(2,3)4/h5H,6H2,1-4H3
InChIKeyMZMGGQTZSQOXKR-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.44
Rot. Bonds3

About tert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate

tert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate (PubChem CID 169448587) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is tert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate
PubChem CID169448587
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Nametert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate
SMILESCc1c([N+](=O)[O-])cnn1CC(=O)OC(C)(C)C
InChIInChI=1S/C10H15N3O4/c1-7-8(13(15)16)5-11-12(7)6-9(14)17-10(2,3)4/h5H,6H2,1-4H3
InChIKeyMZMGGQTZSQOXKR-UHFFFAOYSA-N
XLogP1.44
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.44
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

tert-butyl 2-(5-amino-4-cyanopyrazol-1-yl)acetate
CID 68926068
N-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522574
ethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate
CID 130300143
5-methyl-1-(2-methylpropyl)-4-nitropyrazole
CID 23088343
ethyl (2R)-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
CID 19584451
4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]butanoyl chloride
CID 19522471
methyl 2-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanoate
CID 129353772
5-methyl-4-nitropyrazole-1-carboxylic acid
CID 90039126
2-(5-methyl-4-nitropyrazol-1-yl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19328071
tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
CID 118288729
tert-butyl 2-(5-iodo-3-methylpyrazol-1-yl)acetate
CID 135397508
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19460342

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate (CID 169448587) is tert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate is Cc1c([N+](=O)[O-])cnn1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is MZMGGQTZSQOXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-7-8(13(15)16)5-11-12(7)6-9(14)17-10(2,3)4/h5H,6H2,1-4H3.
What are the key properties of tert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate?
tert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 241.25 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 169448587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).