(E)-1-(1-methylpyrazol-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one

C14H14N2OS — CID 47079842

IUPAC(E)-1-(1-methylpyrazol-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1
InChIInChI=1S/C14H14N2OS/c1-16-10-12(9-15-16)14(17)8-5-11-3-6-13(18-2)7-4-11/h3-10H,1-2H3/b8-5+
InChIKeyPWNDRUYDCMTHOY-VMPITWQZSA-N
MW258.35 g/mol
LogP3.04
Rot. Bonds4

About (E)-1-(1-methylpyrazol-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one

(E)-1-(1-methylpyrazol-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 47079842) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is (E)-1-(1-methylpyrazol-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-methylpyrazol-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID47079842
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name(E)-1-(1-methylpyrazol-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1
InChIInChI=1S/C14H14N2OS/c1-16-10-12(9-15-16)14(17)8-5-11-3-6-13(18-2)7-4-11/h3-10H,1-2H3/b8-5+
InChIKeyPWNDRUYDCMTHOY-VMPITWQZSA-N
XLogP3.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.04
H-Bond Donors ≤ 50
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)-1-(1-methylpyrazol-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-methylpyrazol-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 47079842) is (E)-1-(1-methylpyrazol-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-methylpyrazol-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-methylpyrazol-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1.
What is the InChIKey of (E)-1-(1-methylpyrazol-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is PWNDRUYDCMTHOY-VMPITWQZSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-16-10-12(9-15-16)14(17)8-5-11-3-6-13(18-2)7-4-11/h3-10H,1-2H3/b8-5+.
What are the key properties of (E)-1-(1-methylpyrazol-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-1-(1-methylpyrazol-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 258.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-methylpyrazol-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 47079842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).