methyl (E)-3-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]but-2-enoate

C16H18N2O3 — CID 82543689

IUPACmethyl (E)-3-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(OC)c(-c2cnn(C)c2)c1
InChIInChI=1S/C16H18N2O3/c1-11(7-16(19)21-4)12-5-6-15(20-3)14(8-12)13-9-17-18(2)10-13/h5-10H,1-4H3/b11-7+
InChIKeyXKURCKWTHKLIFM-YRNVUSSQSA-N
MW286.33 g/mol
LogP2.67
Rot. Bonds4

About methyl (E)-3-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]but-2-enoate

methyl (E)-3-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]but-2-enoate (PubChem CID 82543689) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl (E)-3-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]but-2-enoate
PubChem CID82543689
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl (E)-3-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(OC)c(-c2cnn(C)c2)c1
InChIInChI=1S/C16H18N2O3/c1-11(7-16(19)21-4)12-5-6-15(20-3)14(8-12)13-9-17-18(2)10-13/h5-10H,1-4H3/b11-7+
InChIKeyXKURCKWTHKLIFM-YRNVUSSQSA-N
XLogP2.67
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]but-2-enoate?
The IUPAC name of methyl (E)-3-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]but-2-enoate (CID 82543689) is methyl (E)-3-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]but-2-enoate is COC(=O)/C=C(\C)c1ccc(OC)c(-c2cnn(C)c2)c1.
What is the InChIKey of methyl (E)-3-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]but-2-enoate?
The InChIKey is XKURCKWTHKLIFM-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11(7-16(19)21-4)12-5-6-15(20-3)14(8-12)13-9-17-18(2)10-13/h5-10H,1-4H3/b11-7+.
What are the key properties of methyl (E)-3-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]but-2-enoate?
methyl (E)-3-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]but-2-enoate has a molecular weight of 286.33 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]but-2-enoate is sourced from PubChem (CID 82543689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).