[2-(methylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

C20H19N3O4 — CID 2113786

IUPAC[2-(methylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCNC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(C)o1
InChIInChI=1S/C20H19N3O4/c1-14-8-10-17(27-14)20-15(9-11-19(25)26-13-18(24)21-2)12-23(22-20)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,21,24)/b11-9+
InChIKeySQZWLEISTCBLQR-PKNBQFBNSA-N
MW365.39 g/mol
LogP2.74
Rot. Bonds6

About [2-(methylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-(methylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 2113786) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID2113786
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name[2-(methylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCNC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(C)o1
InChIInChI=1S/C20H19N3O4/c1-14-8-10-17(27-14)20-15(9-11-19(25)26-13-18(24)21-2)12-23(22-20)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,21,24)/b11-9+
InChIKeySQZWLEISTCBLQR-PKNBQFBNSA-N
XLogP2.74
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [2-(methylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 2113786) is [2-(methylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is CNC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(C)o1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is SQZWLEISTCBLQR-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-14-8-10-17(27-14)20-15(9-11-19(25)26-13-18(24)21-2)12-23(22-20)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,21,24)/b11-9+.
What are the key properties of [2-(methylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
[2-(methylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 365.39 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2113786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).