methyl 1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylate

C11H14N4O5 — CID 61060211

IUPACmethyl 1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H14N4O5/c1-20-11(17)8-3-2-5-14(8)10(16)7-13-6-4-9(12-13)15(18)19/h4,6,8H,2-3,5,7H2,1H3
InChIKeyJEVAKYHKQYRTHK-UHFFFAOYSA-N
MW282.26 g/mol
LogP-0.04
Rot. Bonds4

About methyl 1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylate

methyl 1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylate (PubChem CID 61060211) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is methyl 1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylate
PubChem CID61060211
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Namemethyl 1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H14N4O5/c1-20-11(17)8-3-2-5-14(8)10(16)7-13-6-4-9(12-13)15(18)19/h4,6,8H,2-3,5,7H2,1H3
InChIKeyJEVAKYHKQYRTHK-UHFFFAOYSA-N
XLogP-0.04
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylate (CID 61060211) is methyl 1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of methyl 1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is JEVAKYHKQYRTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-20-11(17)8-3-2-5-14(8)10(16)7-13-6-4-9(12-13)15(18)19/h4,6,8H,2-3,5,7H2,1H3.
What are the key properties of methyl 1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylate?
methyl 1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 282.26 g/mol, XLogP of -0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 61060211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).