5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde

C11H11N3O4 — CID 4248060

IUPAC5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde
SMILESCc1nn(Cc2ccc(C=O)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O4/c1-7-11(14(16)17)8(2)13(12-7)5-9-3-4-10(6-15)18-9/h3-4,6H,5H2,1-2H3
InChIKeyIJNGVKGADNONOL-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.86
Rot. Bonds4

About 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde

5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde (PubChem CID 4248060) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde
PubChem CID4248060
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde
SMILESCc1nn(Cc2ccc(C=O)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O4/c1-7-11(14(16)17)8(2)13(12-7)5-9-3-4-10(6-15)18-9/h3-4,6H,5H2,1-2H3
InChIKeyIJNGVKGADNONOL-UHFFFAOYSA-N
XLogP1.86
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556538
(E)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551189
[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 5077587
2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoic acid
CID 170879803
ethyl 2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoate
CID 170885457
[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone
CID 4770577
(E)-1-(1,3-benzodioxol-5-yl)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
CID 19568986
[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone
CID 4769389
1-[(5-bromofuran-2-yl)methyl]-3-methyl-4-nitropyrazol-5-amine
CID 55038267
(5E)-5-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19547561
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetaldehyde
CID 45157282
2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyridine
CID 55075456

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde?
The IUPAC name of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde (CID 4248060) is 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde is Cc1nn(Cc2ccc(C=O)o2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde?
The InChIKey is IJNGVKGADNONOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-7-11(14(16)17)8(2)13(12-7)5-9-3-4-10(6-15)18-9/h3-4,6H,5H2,1-2H3.
What are the key properties of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde?
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde has a molecular weight of 249.23 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde is sourced from PubChem (CID 4248060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).