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

C20H16ClN3O4 — CID 19551288

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

(E)-1-(4-chlorophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one (PubChem CID 19551288) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-chlorophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 19551288
• Molecular Formula: C20H16ClN3O4
• Molecular Weight: 397.82 g/mol
• Exact Mass: 397.08
• IUPAC Name: (E)-1-(4-chlorophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1Cn1cc([N+](=O)[O-])cn1
• InChI: InChI=1S/C20H16ClN3O4/c1-28-20-9-3-14(2-8-19(25)15-4-6-17(21)7-5-15)10-16(20)12-23-13-18(11-22-23)24(26)27/h2-11,13H,12H2,1H3/b8-2+
• InChIKey: VTOLWBCEDZERAP-KRXBUXKQSA-N
• XLogP: 4.40
• TPSA: 87.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.82
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(4-chlorophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(4-chlorophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one (CID 19551288) is (E)-1-(4-chlorophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-(4-chlorophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1Cn1cc([N+](=O)[O-])cn1.

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

The InChIKey is VTOLWBCEDZERAP-KRXBUXKQSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c1-28-20-9-3-14(2-8-19(25)15-4-6-17(21)7-5-15)10-16(20)12-23-13-18(11-22-23)24(26)27/h2-11,13H,12H2,1H3/b8-2+.

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

(E)-1-(4-chlorophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one has a molecular weight of 397.82 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-chlorophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19551288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).