methyl (Z)-2-[5-(3-chloropyrazol-1-yl)-2-methylphenoxy]-3-methoxyprop-2-enoate

C15H15ClN2O4 — CID 162486638

IUPACmethyl (Z)-2-[5-(3-chloropyrazol-1-yl)-2-methylphenoxy]-3-methoxyprop-2-enoate
SMILESCO/C=C(\Oc1cc(-n2ccc(Cl)n2)ccc1C)C(=O)OC
InChIInChI=1S/C15H15ClN2O4/c1-10-4-5-11(18-7-6-14(16)17-18)8-12(10)22-13(9-20-2)15(19)21-3/h4-9H,1-3H3/b13-9-
InChIKeyDABLCHPIRZMIDU-LCYFTJDESA-N
MW322.75 g/mol
LogP2.87
Rot. Bonds5

About methyl (Z)-2-[5-(3-chloropyrazol-1-yl)-2-methylphenoxy]-3-methoxyprop-2-enoate

methyl (Z)-2-[5-(3-chloropyrazol-1-yl)-2-methylphenoxy]-3-methoxyprop-2-enoate (PubChem CID 162486638) has the molecular formula C15H15ClN2O4 and a molecular weight of 322.75 g/mol. Its IUPAC name is methyl (Z)-2-[5-(3-chloropyrazol-1-yl)-2-methylphenoxy]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[5-(3-chloropyrazol-1-yl)-2-methylphenoxy]-3-methoxyprop-2-enoate
PubChem CID162486638
Molecular FormulaC15H15ClN2O4
Molecular Weight322.75 g/mol
Exact Mass322.07
IUPAC Namemethyl (Z)-2-[5-(3-chloropyrazol-1-yl)-2-methylphenoxy]-3-methoxyprop-2-enoate
SMILESCO/C=C(\Oc1cc(-n2ccc(Cl)n2)ccc1C)C(=O)OC
InChIInChI=1S/C15H15ClN2O4/c1-10-4-5-11(18-7-6-14(16)17-18)8-12(10)22-13(9-20-2)15(19)21-3/h4-9H,1-3H3/b13-9-
InChIKeyDABLCHPIRZMIDU-LCYFTJDESA-N
XLogP2.87
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[5-(3-chloropyrazol-1-yl)-2-methylphenoxy]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-[5-(3-chloropyrazol-1-yl)-2-methylphenoxy]-3-methoxyprop-2-enoate (CID 162486638) is methyl (Z)-2-[5-(3-chloropyrazol-1-yl)-2-methylphenoxy]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[5-(3-chloropyrazol-1-yl)-2-methylphenoxy]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[5-(3-chloropyrazol-1-yl)-2-methylphenoxy]-3-methoxyprop-2-enoate is CO/C=C(\Oc1cc(-n2ccc(Cl)n2)ccc1C)C(=O)OC.
What is the InChIKey of methyl (Z)-2-[5-(3-chloropyrazol-1-yl)-2-methylphenoxy]-3-methoxyprop-2-enoate?
The InChIKey is DABLCHPIRZMIDU-LCYFTJDESA-N. The full InChI is InChI=1S/C15H15ClN2O4/c1-10-4-5-11(18-7-6-14(16)17-18)8-12(10)22-13(9-20-2)15(19)21-3/h4-9H,1-3H3/b13-9-.
What are the key properties of methyl (Z)-2-[5-(3-chloropyrazol-1-yl)-2-methylphenoxy]-3-methoxyprop-2-enoate?
methyl (Z)-2-[5-(3-chloropyrazol-1-yl)-2-methylphenoxy]-3-methoxyprop-2-enoate has a molecular weight of 322.75 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[5-(3-chloropyrazol-1-yl)-2-methylphenoxy]-3-methoxyprop-2-enoate is sourced from PubChem (CID 162486638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).