(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

C19H16Cl3N3O3 — CID 46821587

About (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 46821587) has the molecular formula C19H16Cl3N3O3 and a molecular weight of 440.71 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 46821587
• Molecular Formula: C19H16Cl3N3O3
• Molecular Weight: 440.71 g/mol
• Exact Mass: 439.03
• IUPAC Name: (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
• SMILES: Cc1cc(COC(=O)/C=C/c2c(C)nn(Cc3c(Cl)cccc3Cl)c2Cl)no1
• InChI: InChI=1S/C19H16Cl3N3O3/c1-11-8-13(24-28-11)10-27-18(26)7-6-14-12(2)23-25(19(14)22)9-15-16(20)4-3-5-17(15)21/h3-8H,9-10H2,1-2H3/b7-6+
• InChIKey: CGGQBXYCJNXRPD-VOTSOKGWSA-N
• XLogP: 5.25
• TPSA: 70.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.71
LogP ≤ 5	5.25
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 (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 46821587) is (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is Cc1cc(COC(=O)/C=C/c2c(C)nn(Cc3c(Cl)cccc3Cl)c2Cl)no1.

What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

The InChIKey is CGGQBXYCJNXRPD-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H16Cl3N3O3/c1-11-8-13(24-28-11)10-27-18(26)7-6-14-12(2)23-25(19(14)22)9-15-16(20)4-3-5-17(15)21/h3-8H,9-10H2,1-2H3/b7-6+.

What are the key properties of (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 440.71 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 46821587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).