(E)-3-(2-methylphenyl)-N-[(1-methyl-3-pyrazin-2-ylpyrazol-5-yl)methyl]prop-2-enamide

C19H19N5O — CID 121020018

IUPAC(E)-3-(2-methylphenyl)-N-[(1-methyl-3-pyrazin-2-ylpyrazol-5-yl)methyl]prop-2-enamide
SMILESCc1ccccc1/C=C/C(=O)NCc1cc(-c2cnccn2)nn1C
InChIInChI=1S/C19H19N5O/c1-14-5-3-4-6-15(14)7-8-19(25)22-12-16-11-17(23-24(16)2)18-13-20-9-10-21-18/h3-11,13H,12H2,1-2H3,(H,22,25)/b8-7+
InChIKeyVALTVIBZKQSLTK-BQYQJAHWSA-N
MW333.40 g/mol
LogP2.52
Rot. Bonds5

About (E)-3-(2-methylphenyl)-N-[(1-methyl-3-pyrazin-2-ylpyrazol-5-yl)methyl]prop-2-enamide

(E)-3-(2-methylphenyl)-N-[(1-methyl-3-pyrazin-2-ylpyrazol-5-yl)methyl]prop-2-enamide (PubChem CID 121020018) has the molecular formula C19H19N5O and a molecular weight of 333.40 g/mol. Its IUPAC name is (E)-3-(2-methylphenyl)-N-[(1-methyl-3-pyrazin-2-ylpyrazol-5-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methylphenyl)-N-[(1-methyl-3-pyrazin-2-ylpyrazol-5-yl)methyl]prop-2-enamide
PubChem CID121020018
Molecular FormulaC19H19N5O
Molecular Weight333.40 g/mol
Exact Mass333.16
IUPAC Name(E)-3-(2-methylphenyl)-N-[(1-methyl-3-pyrazin-2-ylpyrazol-5-yl)methyl]prop-2-enamide
SMILESCc1ccccc1/C=C/C(=O)NCc1cc(-c2cnccn2)nn1C
InChIInChI=1S/C19H19N5O/c1-14-5-3-4-6-15(14)7-8-19(25)22-12-16-11-17(23-24(16)2)18-13-20-9-10-21-18/h3-11,13H,12H2,1-2H3,(H,22,25)/b8-7+
InChIKeyVALTVIBZKQSLTK-BQYQJAHWSA-N
XLogP2.52
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
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 (E)-3-(2-methylphenyl)-N-[(1-methyl-3-pyrazin-2-ylpyrazol-5-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methylphenyl)-N-[(1-methyl-3-pyrazin-2-ylpyrazol-5-yl)methyl]prop-2-enamide (CID 121020018) is (E)-3-(2-methylphenyl)-N-[(1-methyl-3-pyrazin-2-ylpyrazol-5-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methylphenyl)-N-[(1-methyl-3-pyrazin-2-ylpyrazol-5-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methylphenyl)-N-[(1-methyl-3-pyrazin-2-ylpyrazol-5-yl)methyl]prop-2-enamide is Cc1ccccc1/C=C/C(=O)NCc1cc(-c2cnccn2)nn1C.
What is the InChIKey of (E)-3-(2-methylphenyl)-N-[(1-methyl-3-pyrazin-2-ylpyrazol-5-yl)methyl]prop-2-enamide?
The InChIKey is VALTVIBZKQSLTK-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H19N5O/c1-14-5-3-4-6-15(14)7-8-19(25)22-12-16-11-17(23-24(16)2)18-13-20-9-10-21-18/h3-11,13H,12H2,1-2H3,(H,22,25)/b8-7+.
What are the key properties of (E)-3-(2-methylphenyl)-N-[(1-methyl-3-pyrazin-2-ylpyrazol-5-yl)methyl]prop-2-enamide?
(E)-3-(2-methylphenyl)-N-[(1-methyl-3-pyrazin-2-ylpyrazol-5-yl)methyl]prop-2-enamide has a molecular weight of 333.40 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylphenyl)-N-[(1-methyl-3-pyrazin-2-ylpyrazol-5-yl)methyl]prop-2-enamide is sourced from PubChem (CID 121020018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).