methyl (Z)-2-[5-[3-[chloro(difluoro)methyl]pyrazol-1-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate

C16H15ClF2N2O4 — CID 162486657

IUPACmethyl (Z)-2-[5-[3-[chloro(difluoro)methyl]pyrazol-1-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate
SMILESCO/C=C(\Oc1cc(-n2ccc(C(F)(F)Cl)n2)ccc1C)C(=O)OC
InChIInChI=1S/C16H15ClF2N2O4/c1-10-4-5-11(21-7-6-14(20-21)16(17,18)19)8-12(10)25-13(9-23-2)15(22)24-3/h4-9H,1-3H3/b13-9-
InChIKeyXTUDKGVNNAXJGK-LCYFTJDESA-N
MW372.76 g/mol
LogP3.51
Rot. Bonds6

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

methyl (Z)-2-[5-[3-[chloro(difluoro)methyl]pyrazol-1-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate (PubChem CID 162486657) has the molecular formula C16H15ClF2N2O4 and a molecular weight of 372.76 g/mol. Its IUPAC name is methyl (Z)-2-[5-[3-[chloro(difluoro)methyl]pyrazol-1-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[5-[3-[chloro(difluoro)methyl]pyrazol-1-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate
PubChem CID162486657
Molecular FormulaC16H15ClF2N2O4
Molecular Weight372.76 g/mol
Exact Mass372.07
IUPAC Namemethyl (Z)-2-[5-[3-[chloro(difluoro)methyl]pyrazol-1-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate
SMILESCO/C=C(\Oc1cc(-n2ccc(C(F)(F)Cl)n2)ccc1C)C(=O)OC
InChIInChI=1S/C16H15ClF2N2O4/c1-10-4-5-11(21-7-6-14(20-21)16(17,18)19)8-12(10)25-13(9-23-2)15(22)24-3/h4-9H,1-3H3/b13-9-
InChIKeyXTUDKGVNNAXJGK-LCYFTJDESA-N
XLogP3.51
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[chloro(difluoro)methyl]pyrazol-1-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-[5-[3-[chloro(difluoro)methyl]pyrazol-1-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate (CID 162486657) is methyl (Z)-2-[5-[3-[chloro(difluoro)methyl]pyrazol-1-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[5-[3-[chloro(difluoro)methyl]pyrazol-1-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[5-[3-[chloro(difluoro)methyl]pyrazol-1-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate is CO/C=C(\Oc1cc(-n2ccc(C(F)(F)Cl)n2)ccc1C)C(=O)OC.
What is the InChIKey of methyl (Z)-2-[5-[3-[chloro(difluoro)methyl]pyrazol-1-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate?
The InChIKey is XTUDKGVNNAXJGK-LCYFTJDESA-N. The full InChI is InChI=1S/C16H15ClF2N2O4/c1-10-4-5-11(21-7-6-14(20-21)16(17,18)19)8-12(10)25-13(9-23-2)15(22)24-3/h4-9H,1-3H3/b13-9-.
What are the key properties of methyl (Z)-2-[5-[3-[chloro(difluoro)methyl]pyrazol-1-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate?
methyl (Z)-2-[5-[3-[chloro(difluoro)methyl]pyrazol-1-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate has a molecular weight of 372.76 g/mol, XLogP of 3.51, 6 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-[chloro(difluoro)methyl]pyrazol-1-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate is sourced from PubChem (CID 162486657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).