methyl (Z)-2-[3-fluoro-2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]-3-methoxyprop-2-enoate

C18H21FN2O4 — CID 162486661

IUPACmethyl (Z)-2-[3-fluoro-2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]-3-methoxyprop-2-enoate
SMILESCO/C=C(\Oc1cc(-n2ccc(C(C)C)n2)cc(F)c1C)C(=O)OC
InChIInChI=1S/C18H21FN2O4/c1-11(2)15-6-7-21(20-15)13-8-14(19)12(3)16(9-13)25-17(10-23-4)18(22)24-5/h6-11H,1-5H3/b17-10-
InChIKeyVPWNOWZXWKLRDB-YVLHZVERSA-N
MW348.37 g/mol
LogP3.48
Rot. Bonds6

About methyl (Z)-2-[3-fluoro-2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]-3-methoxyprop-2-enoate

methyl (Z)-2-[3-fluoro-2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]-3-methoxyprop-2-enoate (PubChem CID 162486661) has the molecular formula C18H21FN2O4 and a molecular weight of 348.37 g/mol. Its IUPAC name is methyl (Z)-2-[3-fluoro-2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[3-fluoro-2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]-3-methoxyprop-2-enoate
PubChem CID162486661
Molecular FormulaC18H21FN2O4
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Namemethyl (Z)-2-[3-fluoro-2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]-3-methoxyprop-2-enoate
SMILESCO/C=C(\Oc1cc(-n2ccc(C(C)C)n2)cc(F)c1C)C(=O)OC
InChIInChI=1S/C18H21FN2O4/c1-11(2)15-6-7-21(20-15)13-8-14(19)12(3)16(9-13)25-17(10-23-4)18(22)24-5/h6-11H,1-5H3/b17-10-
InChIKeyVPWNOWZXWKLRDB-YVLHZVERSA-N
XLogP3.48
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.48
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-[3-fluoro-2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-[3-fluoro-2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]-3-methoxyprop-2-enoate (CID 162486661) is methyl (Z)-2-[3-fluoro-2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[3-fluoro-2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[3-fluoro-2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]-3-methoxyprop-2-enoate is CO/C=C(\Oc1cc(-n2ccc(C(C)C)n2)cc(F)c1C)C(=O)OC.
What is the InChIKey of methyl (Z)-2-[3-fluoro-2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]-3-methoxyprop-2-enoate?
The InChIKey is VPWNOWZXWKLRDB-YVLHZVERSA-N. The full InChI is InChI=1S/C18H21FN2O4/c1-11(2)15-6-7-21(20-15)13-8-14(19)12(3)16(9-13)25-17(10-23-4)18(22)24-5/h6-11H,1-5H3/b17-10-.
What are the key properties of methyl (Z)-2-[3-fluoro-2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]-3-methoxyprop-2-enoate?
methyl (Z)-2-[3-fluoro-2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]-3-methoxyprop-2-enoate has a molecular weight of 348.37 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[3-fluoro-2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]-3-methoxyprop-2-enoate is sourced from PubChem (CID 162486661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).