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

C18H16Cl2N4O2 — CID 6211569

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

(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 6211569) has the molecular formula C18H16Cl2N4O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
• PubChem CID: 6211569
• Molecular Formula: C18H16Cl2N4O2
• Molecular Weight: 391.26 g/mol
• Exact Mass: 390.07
• IUPAC Name: (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2nn(C)cc2Cl)cc1Cn1cc(Cl)cn1
• InChI: InChI=1S/C18H16Cl2N4O2/c1-23-11-15(20)18(22-23)16(25)5-3-12-4-6-17(26-2)13(7-12)9-24-10-14(19)8-21-24/h3-8,10-11H,9H2,1-2H3/b5-3+
• InChIKey: WNUIRFOBWCTPFI-HWKANZROSA-N
• XLogP: 3.88
• TPSA: 61.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.26
LogP ≤ 5	3.88
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)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one (CID 6211569) is (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2nn(C)cc2Cl)cc1Cn1cc(Cl)cn1.

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

The InChIKey is WNUIRFOBWCTPFI-HWKANZROSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2/c1-23-11-15(20)18(22-23)16(25)5-3-12-4-6-17(26-2)13(7-12)9-24-10-14(19)8-21-24/h3-8,10-11H,9H2,1-2H3/b5-3+.

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

(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 391.26 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 6211569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).