(E)-1-(5-ethylthiophen-2-yl)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one

C17H15N3O4S — CID 19557100

About (E)-1-(5-ethylthiophen-2-yl)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one

(E)-1-(5-ethylthiophen-2-yl)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19557100) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is (E)-1-(5-ethylthiophen-2-yl)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(5-ethylthiophen-2-yl)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
• PubChem CID: 19557100
• Molecular Formula: C17H15N3O4S
• Molecular Weight: 357.39 g/mol
• Exact Mass: 357.08
• IUPAC Name: (E)-1-(5-ethylthiophen-2-yl)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
• SMILES: CCc1ccc(C(=O)/C=C/c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)s1
• InChI: InChI=1S/C17H15N3O4S/c1-2-15-6-8-17(25-15)16(21)7-5-13-3-4-14(24-13)11-19-10-12(9-18-19)20(22)23/h3-10H,2,11H2,1H3/b7-5+
• InChIKey: LSIBPRKUMBSHTR-FNORWQNLSA-N
• XLogP: 3.95
• TPSA: 91.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.39
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-ethylthiophen-2-yl)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-(5-ethylthiophen-2-yl)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one (CID 19557100) is (E)-1-(5-ethylthiophen-2-yl)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(5-ethylthiophen-2-yl)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(5-ethylthiophen-2-yl)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one is CCc1ccc(C(=O)/C=C/c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)s1.

What is the InChIKey of (E)-1-(5-ethylthiophen-2-yl)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one?

The InChIKey is LSIBPRKUMBSHTR-FNORWQNLSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-2-15-6-8-17(25-15)16(21)7-5-13-3-4-14(24-13)11-19-10-12(9-18-19)20(22)23/h3-10H,2,11H2,1H3/b7-5+.

What are the key properties of (E)-1-(5-ethylthiophen-2-yl)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one?

(E)-1-(5-ethylthiophen-2-yl)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 357.39 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(5-ethylthiophen-2-yl)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19557100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).