(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one

C21H19ClN2O3 — CID 19560711

About (E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one

(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 19560711) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is (E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 19560711
• Molecular Formula: C21H19ClN2O3
• Molecular Weight: 382.85 g/mol
• Exact Mass: 382.11
• IUPAC Name: (E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1cccc(C(=O)/C=C/c2ccc(OC)c(Cn3cc(Cl)cn3)c2)c1
• InChI: InChI=1S/C21H19ClN2O3/c1-26-19-5-3-4-16(11-19)20(25)8-6-15-7-9-21(27-2)17(10-15)13-24-14-18(22)12-23-24/h3-12,14H,13H2,1-2H3/b8-6+
• InChIKey: MSWONWQQKTZWJY-SOFGYWHQSA-N
• XLogP: 4.50
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.85
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one (CID 19560711) is (E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(C(=O)/C=C/c2ccc(OC)c(Cn3cc(Cl)cn3)c2)c1.

What is the InChIKey of (E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one?

The InChIKey is MSWONWQQKTZWJY-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-26-19-5-3-4-16(11-19)20(25)8-6-15-7-9-21(27-2)17(10-15)13-24-14-18(22)12-23-24/h3-12,14H,13H2,1-2H3/b8-6+.

What are the key properties of (E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one?

(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 382.85 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19560711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).