(E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide

C23H20N4O2S — CID 55531160

IUPAC(E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESCOc1cc(CNC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)ccn1
InChIInChI=1S/C23H20N4O2S/c1-29-22-14-17(11-12-24-22)15-25-21(28)10-9-18-16-27(19-6-3-2-4-7-19)26-23(18)20-8-5-13-30-20/h2-14,16H,15H2,1H3,(H,25,28)/b10-9+
InChIKeyHTQAOFUQEILETC-MDZDMXLPSA-N
MW416.51 g/mol
LogP4.33
Rot. Bonds7

About (E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide

(E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 55531160) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is (E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
PubChem CID55531160
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name(E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESCOc1cc(CNC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)ccn1
InChIInChI=1S/C23H20N4O2S/c1-29-22-14-17(11-12-24-22)15-25-21(28)10-9-18-16-27(19-6-3-2-4-7-19)26-23(18)20-8-5-13-30-20/h2-14,16H,15H2,1H3,(H,25,28)/b10-9+
InChIKeyHTQAOFUQEILETC-MDZDMXLPSA-N
XLogP4.33
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.33
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 (E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (CID 55531160) is (E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is COc1cc(CNC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)ccn1.
What is the InChIKey of (E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is HTQAOFUQEILETC-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-29-22-14-17(11-12-24-22)15-25-21(28)10-9-18-16-27(19-6-3-2-4-7-19)26-23(18)20-8-5-13-30-20/h2-14,16H,15H2,1H3,(H,25,28)/b10-9+.
What are the key properties of (E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 416.51 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 55531160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).