butyl 2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate

C13H20N4O5 — CID 118025698

IUPACbutyl 2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate
SMILESCCCCOC(=O)N1CCOC(Cn2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C13H20N4O5/c1-2-3-5-22-13(18)15-4-6-21-12(9-15)10-16-8-11(7-14-16)17(19)20/h7-8,12H,2-6,9-10H2,1H3
InChIKeyWXPQYSGGCXEOOU-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.43
Rot. Bonds6

About butyl 2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate

butyl 2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate (PubChem CID 118025698) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is butyl 2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate
PubChem CID118025698
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Namebutyl 2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate
SMILESCCCCOC(=O)N1CCOC(Cn2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C13H20N4O5/c1-2-3-5-22-13(18)15-4-6-21-12(9-15)10-16-8-11(7-14-16)17(19)20/h7-8,12H,2-6,9-10H2,1H3
InChIKeyWXPQYSGGCXEOOU-UHFFFAOYSA-N
XLogP1.43
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl 2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate?
The IUPAC name of butyl 2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate (CID 118025698) is butyl 2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate.
What is the SMILES notation for butyl 2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate?
The canonical SMILES for butyl 2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate is CCCCOC(=O)N1CCOC(Cn2cc([N+](=O)[O-])cn2)C1.
What is the InChIKey of butyl 2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate?
The InChIKey is WXPQYSGGCXEOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5/c1-2-3-5-22-13(18)15-4-6-21-12(9-15)10-16-8-11(7-14-16)17(19)20/h7-8,12H,2-6,9-10H2,1H3.
What are the key properties of butyl 2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate?
butyl 2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(4-nitropyrazol-1-yl)methyl]morpholine-4-carboxylate is sourced from PubChem (CID 118025698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).