methyl 4-[2-(3-nitropyrazol-1-yl)acetyl]morpholine-3-carboxylate

C11H14N4O6 — CID 115670046

IUPACmethyl 4-[2-(3-nitropyrazol-1-yl)acetyl]morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H14N4O6/c1-20-11(17)8-7-21-5-4-14(8)10(16)6-13-3-2-9(12-13)15(18)19/h2-3,8H,4-7H2,1H3
InChIKeySVZDCNZRSDMDIO-UHFFFAOYSA-N
MW298.25 g/mol
LogP-0.81
Rot. Bonds4

About methyl 4-[2-(3-nitropyrazol-1-yl)acetyl]morpholine-3-carboxylate

methyl 4-[2-(3-nitropyrazol-1-yl)acetyl]morpholine-3-carboxylate (PubChem CID 115670046) has the molecular formula C11H14N4O6 and a molecular weight of 298.25 g/mol. Its IUPAC name is methyl 4-[2-(3-nitropyrazol-1-yl)acetyl]morpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(3-nitropyrazol-1-yl)acetyl]morpholine-3-carboxylate
PubChem CID115670046
Molecular FormulaC11H14N4O6
Molecular Weight298.25 g/mol
Exact Mass298.09
IUPAC Namemethyl 4-[2-(3-nitropyrazol-1-yl)acetyl]morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H14N4O6/c1-20-11(17)8-7-21-5-4-14(8)10(16)6-13-3-2-9(12-13)15(18)19/h2-3,8H,4-7H2,1H3
InChIKeySVZDCNZRSDMDIO-UHFFFAOYSA-N
XLogP-0.81
TPSA116.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

methyl 4-[2-(triazol-1-yl)acetyl]morpholine-3-carboxylate
CID 113251792
methyl (3S)-1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate
CID 78919600
methyl 4-(2-pyridin-4-ylsulfanylacetyl)morpholine-3-carboxylate
CID 115669932
methyl 4-[2-[methyl(pyrimidin-2-yl)amino]acetyl]morpholine-3-carboxylate
CID 104774871
methyl 4-[2-(2-oxopyrrolidin-1-yl)acetyl]morpholine-3-carboxylate
CID 115670168
4-[2-(3-aminopyrazol-1-yl)acetyl]-N-cyclopropylmorpholine-3-carboxamide
CID 83099535
methyl 4-[2-(2-aminophenyl)acetyl]morpholine-3-carboxylate
CID 104774429
(4S)-N-(cyclopropylmethyl)-3-[2-(3-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxamide
CID 95152978
2-(3-aminopyrazol-1-yl)-1-[(3R)-3-methylmorpholin-4-yl]ethanone
CID 94355301
methyl 4-[2-(4-fluorophenyl)sulfanylacetyl]morpholine-3-carboxylate
CID 115670262
methyl 4-(4-methylpentanoyl)morpholine-3-carboxylate
CID 115670163
methyl 4-(4-hydroxypentanoyl)morpholine-3-carboxylate
CID 113451830

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-nitropyrazol-1-yl)acetyl]morpholine-3-carboxylate?
The IUPAC name of methyl 4-[2-(3-nitropyrazol-1-yl)acetyl]morpholine-3-carboxylate (CID 115670046) is methyl 4-[2-(3-nitropyrazol-1-yl)acetyl]morpholine-3-carboxylate.
What is the SMILES notation for methyl 4-[2-(3-nitropyrazol-1-yl)acetyl]morpholine-3-carboxylate?
The canonical SMILES for methyl 4-[2-(3-nitropyrazol-1-yl)acetyl]morpholine-3-carboxylate is COC(=O)C1COCCN1C(=O)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of methyl 4-[2-(3-nitropyrazol-1-yl)acetyl]morpholine-3-carboxylate?
The InChIKey is SVZDCNZRSDMDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O6/c1-20-11(17)8-7-21-5-4-14(8)10(16)6-13-3-2-9(12-13)15(18)19/h2-3,8H,4-7H2,1H3.
What are the key properties of methyl 4-[2-(3-nitropyrazol-1-yl)acetyl]morpholine-3-carboxylate?
methyl 4-[2-(3-nitropyrazol-1-yl)acetyl]morpholine-3-carboxylate has a molecular weight of 298.25 g/mol, XLogP of -0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-nitropyrazol-1-yl)acetyl]morpholine-3-carboxylate is sourced from PubChem (CID 115670046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).