5-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)furan-2-carboxamide

C17H16N4O4 — CID 4319123

IUPAC5-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)furan-2-carboxamide
SMILESCC(NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)c1ccccc1
InChIInChI=1S/C17H16N4O4/c1-12(13-5-3-2-4-6-13)19-17(22)16-8-7-15(25-16)11-20-10-14(9-18-20)21(23)24/h2-10,12H,11H2,1H3,(H,19,22)
InChIKeyVFIALPUYBASCKA-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.92
Rot. Bonds6

About 5-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)furan-2-carboxamide

5-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)furan-2-carboxamide (PubChem CID 4319123) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 5-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)furan-2-carboxamide
PubChem CID4319123
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name5-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)furan-2-carboxamide
SMILESCC(NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)c1ccccc1
InChIInChI=1S/C17H16N4O4/c1-12(13-5-3-2-4-6-13)19-17(22)16-8-7-15(25-16)11-20-10-14(9-18-20)21(23)24/h2-10,12H,11H2,1H3,(H,19,22)
InChIKeyVFIALPUYBASCKA-UHFFFAOYSA-N
XLogP2.92
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)furan-2-carboxamide?
The IUPAC name of 5-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)furan-2-carboxamide (CID 4319123) is 5-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)furan-2-carboxamide.
What is the SMILES notation for 5-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)furan-2-carboxamide?
The canonical SMILES for 5-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)furan-2-carboxamide is CC(NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)c1ccccc1.
What is the InChIKey of 5-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)furan-2-carboxamide?
The InChIKey is VFIALPUYBASCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-12(13-5-3-2-4-6-13)19-17(22)16-8-7-15(25-16)11-20-10-14(9-18-20)21(23)24/h2-10,12H,11H2,1H3,(H,19,22).
What are the key properties of 5-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)furan-2-carboxamide?
5-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)furan-2-carboxamide has a molecular weight of 340.34 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)furan-2-carboxamide is sourced from PubChem (CID 4319123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).