(E)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide

C14H15N3OS — CID 1235914

IUPAC(E)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccccc1NC(=O)/C=C/c1cnn(C)c1
InChIInChI=1S/C14H15N3OS/c1-17-10-11(9-15-17)7-8-14(18)16-12-5-3-4-6-13(12)19-2/h3-10H,1-2H3,(H,16,18)/b8-7+
InChIKeyUOEGTGHQGJNHBV-BQYQJAHWSA-N
MW273.36 g/mol
LogP2.79
Rot. Bonds4

About (E)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide

(E)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide (PubChem CID 1235914) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is (E)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide
PubChem CID1235914
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name(E)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccccc1NC(=O)/C=C/c1cnn(C)c1
InChIInChI=1S/C14H15N3OS/c1-17-10-11(9-15-17)7-8-14(18)16-12-5-3-4-6-13(12)19-2/h3-10H,1-2H3,(H,16,18)/b8-7+
InChIKeyUOEGTGHQGJNHBV-BQYQJAHWSA-N
XLogP2.79
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide (CID 1235914) is (E)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide is CSc1ccccc1NC(=O)/C=C/c1cnn(C)c1.
What is the InChIKey of (E)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is UOEGTGHQGJNHBV-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-17-10-11(9-15-17)7-8-14(18)16-12-5-3-4-6-13(12)19-2/h3-10H,1-2H3,(H,16,18)/b8-7+.
What are the key properties of (E)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide?
(E)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide has a molecular weight of 273.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 1235914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).