ethyl 5-[(5-nitrofuran-2-carbonyl)amino]-1-[2-(5-nitrofuran-2-carbonyl)oxyethyl]pyrazole-4-carboxylate

C18H15N5O11 — CID 46258601

IUPACethyl 5-[(5-nitrofuran-2-carbonyl)amino]-1-[2-(5-nitrofuran-2-carbonyl)oxyethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCOC(=O)c2ccc([N+](=O)[O-])o2)c1NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H15N5O11/c1-2-31-17(25)10-9-19-21(7-8-32-18(26)12-4-6-14(34-12)23(29)30)15(10)20-16(24)11-3-5-13(33-11)22(27)28/h3-6,9H,2,7-8H2,1H3,(H,20,24)
InChIKeyVKTAUJJMSONGRF-UHFFFAOYSA-N
MW477.34 g/mol
LogP2.17
Rot. Bonds10

About ethyl 5-[(5-nitrofuran-2-carbonyl)amino]-1-[2-(5-nitrofuran-2-carbonyl)oxyethyl]pyrazole-4-carboxylate

ethyl 5-[(5-nitrofuran-2-carbonyl)amino]-1-[2-(5-nitrofuran-2-carbonyl)oxyethyl]pyrazole-4-carboxylate (PubChem CID 46258601) has the molecular formula C18H15N5O11 and a molecular weight of 477.34 g/mol. Its IUPAC name is ethyl 5-[(5-nitrofuran-2-carbonyl)amino]-1-[2-(5-nitrofuran-2-carbonyl)oxyethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-nitrofuran-2-carbonyl)amino]-1-[2-(5-nitrofuran-2-carbonyl)oxyethyl]pyrazole-4-carboxylate
PubChem CID46258601
Molecular FormulaC18H15N5O11
Molecular Weight477.34 g/mol
Exact Mass477.08
IUPAC Nameethyl 5-[(5-nitrofuran-2-carbonyl)amino]-1-[2-(5-nitrofuran-2-carbonyl)oxyethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCOC(=O)c2ccc([N+](=O)[O-])o2)c1NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H15N5O11/c1-2-31-17(25)10-9-19-21(7-8-32-18(26)12-4-6-14(34-12)23(29)30)15(10)20-16(24)11-3-5-13(33-11)22(27)28/h3-6,9H,2,7-8H2,1H3,(H,20,24)
InChIKeyVKTAUJJMSONGRF-UHFFFAOYSA-N
XLogP2.17
TPSA212.08 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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 ethyl 5-[(5-nitrofuran-2-carbonyl)amino]-1-[2-(5-nitrofuran-2-carbonyl)oxyethyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(5-nitrofuran-2-carbonyl)amino]-1-[2-(5-nitrofuran-2-carbonyl)oxyethyl]pyrazole-4-carboxylate (CID 46258601) is ethyl 5-[(5-nitrofuran-2-carbonyl)amino]-1-[2-(5-nitrofuran-2-carbonyl)oxyethyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(5-nitrofuran-2-carbonyl)amino]-1-[2-(5-nitrofuran-2-carbonyl)oxyethyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(5-nitrofuran-2-carbonyl)amino]-1-[2-(5-nitrofuran-2-carbonyl)oxyethyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(CCOC(=O)c2ccc([N+](=O)[O-])o2)c1NC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of ethyl 5-[(5-nitrofuran-2-carbonyl)amino]-1-[2-(5-nitrofuran-2-carbonyl)oxyethyl]pyrazole-4-carboxylate?
The InChIKey is VKTAUJJMSONGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O11/c1-2-31-17(25)10-9-19-21(7-8-32-18(26)12-4-6-14(34-12)23(29)30)15(10)20-16(24)11-3-5-13(33-11)22(27)28/h3-6,9H,2,7-8H2,1H3,(H,20,24).
What are the key properties of ethyl 5-[(5-nitrofuran-2-carbonyl)amino]-1-[2-(5-nitrofuran-2-carbonyl)oxyethyl]pyrazole-4-carboxylate?
ethyl 5-[(5-nitrofuran-2-carbonyl)amino]-1-[2-(5-nitrofuran-2-carbonyl)oxyethyl]pyrazole-4-carboxylate has a molecular weight of 477.34 g/mol, XLogP of 2.17, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-nitrofuran-2-carbonyl)amino]-1-[2-(5-nitrofuran-2-carbonyl)oxyethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 46258601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).