1-[5-(5-nitrofuran-2-yl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrazol-1-yl]ethanone

C15H10N4O7 — CID 5378872

IUPAC1-[5-(5-nitrofuran-2-yl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrazol-1-yl]ethanone
SMILESCC(=O)n1nc(/C=C/c2ccc([N+](=O)[O-])o2)cc1-c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H10N4O7/c1-9(20)17-12(13-5-7-15(26-13)19(23)24)8-10(16-17)2-3-11-4-6-14(25-11)18(21)22/h2-8H,1H3/b3-2+
InChIKeyMJZYKDNAKBOWJW-NSCUHMNNSA-N
MW358.27 g/mol
LogP3.38
Rot. Bonds5

About 1-[5-(5-nitrofuran-2-yl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrazol-1-yl]ethanone

1-[5-(5-nitrofuran-2-yl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrazol-1-yl]ethanone (PubChem CID 5378872) has the molecular formula C15H10N4O7 and a molecular weight of 358.27 g/mol. Its IUPAC name is 1-[5-(5-nitrofuran-2-yl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(5-nitrofuran-2-yl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrazol-1-yl]ethanone
PubChem CID5378872
Molecular FormulaC15H10N4O7
Molecular Weight358.27 g/mol
Exact Mass358.05
IUPAC Name1-[5-(5-nitrofuran-2-yl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrazol-1-yl]ethanone
SMILESCC(=O)n1nc(/C=C/c2ccc([N+](=O)[O-])o2)cc1-c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H10N4O7/c1-9(20)17-12(13-5-7-15(26-13)19(23)24)8-10(16-17)2-3-11-4-6-14(25-11)18(21)22/h2-8H,1H3/b3-2+
InChIKeyMJZYKDNAKBOWJW-NSCUHMNNSA-N
XLogP3.38
TPSA147.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

4-[2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-2-amine
CID 131858262
N-[2-methyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-5-oxo-1,2,4-triazin-3-yl]acetamide
CID 5371536
2-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]furan
CID 91873040
2-methyl-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidine
CID 121223245
3-(5-nitrofuran-2-yl)prop-2-enoate
CID 3423261
(E)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19292693
(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 5356520
2-acetyl-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one
CID 54611520
(Z)-2-methyl-3-(5-nitrofuran-2-yl)prop-2-enoate
CID 6934520
4-[2-(5-nitrofuran-2-yl)ethenyl]pyridine
CID 131848791
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxamide
CID 5377642
2-nitro-5-[(Z)-2-nitroethenyl]furan
CID 23273708

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-nitrofuran-2-yl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrazol-1-yl]ethanone?
The IUPAC name of 1-[5-(5-nitrofuran-2-yl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrazol-1-yl]ethanone (CID 5378872) is 1-[5-(5-nitrofuran-2-yl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[5-(5-nitrofuran-2-yl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[5-(5-nitrofuran-2-yl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrazol-1-yl]ethanone is CC(=O)n1nc(/C=C/c2ccc([N+](=O)[O-])o2)cc1-c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 1-[5-(5-nitrofuran-2-yl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrazol-1-yl]ethanone?
The InChIKey is MJZYKDNAKBOWJW-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H10N4O7/c1-9(20)17-12(13-5-7-15(26-13)19(23)24)8-10(16-17)2-3-11-4-6-14(25-11)18(21)22/h2-8H,1H3/b3-2+.
What are the key properties of 1-[5-(5-nitrofuran-2-yl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrazol-1-yl]ethanone?
1-[5-(5-nitrofuran-2-yl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrazol-1-yl]ethanone has a molecular weight of 358.27 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-nitrofuran-2-yl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrazol-1-yl]ethanone is sourced from PubChem (CID 5378872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).