methyl (E)-2-[2-[[5-chloro-1-(2-ethylbutyl)-4-methylpyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C22H29ClN2O4 — CID 153326898

About methyl (E)-2-[2-[[5-chloro-1-(2-ethylbutyl)-4-methylpyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[5-chloro-1-(2-ethylbutyl)-4-methylpyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 153326898) has the molecular formula C22H29ClN2O4 and a molecular weight of 420.94 g/mol. Its IUPAC name is methyl (E)-2-[2-[[5-chloro-1-(2-ethylbutyl)-4-methylpyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-[2-[[5-chloro-1-(2-ethylbutyl)-4-methylpyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
• PubChem CID: 153326898
• Molecular Formula: C22H29ClN2O4
• Molecular Weight: 420.94 g/mol
• Exact Mass: 420.18
• IUPAC Name: methyl (E)-2-[2-[[5-chloro-1-(2-ethylbutyl)-4-methylpyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
• SMILES: CCC(CC)Cn1nc(OCc2ccccc2/C(=C\OC)C(=O)OC)c(C)c1Cl
• InChI: InChI=1S/C22H29ClN2O4/c1-6-16(7-2)12-25-20(23)15(3)21(24-25)29-13-17-10-8-9-11-18(17)19(14-27-4)22(26)28-5/h8-11,14,16H,6-7,12-13H2,1-5H3/b19-14+
• InChIKey: UZYYHLTYKHBWAQ-XMHGGMMESA-N
• XLogP: 5.02
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.94
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[5-chloro-1-(2-ethylbutyl)-4-methylpyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The IUPAC name of methyl (E)-2-[2-[[5-chloro-1-(2-ethylbutyl)-4-methylpyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 153326898) is methyl (E)-2-[2-[[5-chloro-1-(2-ethylbutyl)-4-methylpyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

What is the SMILES notation for methyl (E)-2-[2-[[5-chloro-1-(2-ethylbutyl)-4-methylpyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The canonical SMILES for methyl (E)-2-[2-[[5-chloro-1-(2-ethylbutyl)-4-methylpyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CCC(CC)Cn1nc(OCc2ccccc2/C(=C\OC)C(=O)OC)c(C)c1Cl.

What is the InChIKey of methyl (E)-2-[2-[[5-chloro-1-(2-ethylbutyl)-4-methylpyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The InChIKey is UZYYHLTYKHBWAQ-XMHGGMMESA-N. The full InChI is InChI=1S/C22H29ClN2O4/c1-6-16(7-2)12-25-20(23)15(3)21(24-25)29-13-17-10-8-9-11-18(17)19(14-27-4)22(26)28-5/h8-11,14,16H,6-7,12-13H2,1-5H3/b19-14+.

What are the key properties of methyl (E)-2-[2-[[5-chloro-1-(2-ethylbutyl)-4-methylpyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

methyl (E)-2-[2-[[5-chloro-1-(2-ethylbutyl)-4-methylpyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 420.94 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-[2-[[5-chloro-1-(2-ethylbutyl)-4-methylpyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 153326898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).