(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one

C22H21ClN2O4 — CID 19568853

About (E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one

(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 19568853) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is (E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
• PubChem CID: 19568853
• Molecular Formula: C22H21ClN2O4
• Molecular Weight: 412.87 g/mol
• Exact Mass: 412.12
• IUPAC Name: (E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(OC)c(C(=O)/C=C/c2ccc(OC)c(Cn3cc(Cl)cn3)c2)c1
• InChI: InChI=1S/C22H21ClN2O4/c1-27-18-6-9-22(29-3)19(11-18)20(26)7-4-15-5-8-21(28-2)16(10-15)13-25-14-17(23)12-24-25/h4-12,14H,13H2,1-3H3/b7-4+
• InChIKey: OJPRIJPIILWSOB-QPJJXVBHSA-N
• XLogP: 4.51
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.87
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(2,5-dimethoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one (CID 19568853) is (E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(OC)c(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-(2,5-dimethoxyphenyl)prop-2-en-1-one?

The InChIKey is OJPRIJPIILWSOB-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-27-18-6-9-22(29-3)19(11-18)20(26)7-4-15-5-8-21(28-2)16(10-15)13-25-14-17(23)12-24-25/h4-12,14H,13H2,1-3H3/b7-4+.

What are the key properties of (E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?

(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 412.87 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19568853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).