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

C20H19N3O4S — CID 19557163

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

(E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one (PubChem CID 19557163) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is (E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 19557163
• Molecular Formula: C20H19N3O4S
• Molecular Weight: 397.46 g/mol
• Exact Mass: 397.11
• IUPAC Name: (E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
• SMILES: CCc1ccc(C(=O)/C=C/c2ccc(OC)c(Cn3ccc([N+](=O)[O-])n3)c2)s1
• InChI: InChI=1S/C20H19N3O4S/c1-3-16-6-9-19(28-16)17(24)7-4-14-5-8-18(27-2)15(12-14)13-22-11-10-20(21-22)23(25)26/h4-12H,3,13H2,1-2H3/b7-4+
• InChIKey: GJGMXQPOWWSZKI-QPJJXVBHSA-N
• XLogP: 4.37
• TPSA: 87.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.46
LogP ≤ 5	4.37
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-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one (CID 19557163) is (E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one is CCc1ccc(C(=O)/C=C/c2ccc(OC)c(Cn3ccc([N+](=O)[O-])n3)c2)s1.

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

The InChIKey is GJGMXQPOWWSZKI-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-3-16-6-9-19(28-16)17(24)7-4-14-5-8-18(27-2)15(12-14)13-22-11-10-20(21-22)23(25)26/h4-12H,3,13H2,1-2H3/b7-4+.

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

(E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one has a molecular weight of 397.46 g/mol, XLogP of 4.37, 8 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-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19557163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).