(E)-3-(2-chlorophenyl)-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]prop-2-enamide

C18H16ClN3OS — CID 117054867

IUPAC(E)-3-(2-chlorophenyl)-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCCn1ccc(-c2ccsc2)n1
InChIInChI=1S/C18H16ClN3OS/c19-16-4-2-1-3-14(16)5-6-18(23)20-9-11-22-10-7-17(21-22)15-8-12-24-13-15/h1-8,10,12-13H,9,11H2,(H,20,23)/b6-5+
InChIKeyCYYSFZVLTRPVRZ-AATRIKPKSA-N
MW357.87 g/mol
LogP4.09
Rot. Bonds6

About (E)-3-(2-chlorophenyl)-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]prop-2-enamide (PubChem CID 117054867) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]prop-2-enamide
PubChem CID117054867
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC Name(E)-3-(2-chlorophenyl)-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCCn1ccc(-c2ccsc2)n1
InChIInChI=1S/C18H16ClN3OS/c19-16-4-2-1-3-14(16)5-6-18(23)20-9-11-22-10-7-17(21-22)15-8-12-24-13-15/h1-8,10,12-13H,9,11H2,(H,20,23)/b6-5+
InChIKeyCYYSFZVLTRPVRZ-AATRIKPKSA-N
XLogP4.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 54.09
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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Related Compounds

(E)-3-(2-chlorophenyl)-N-[2-(3-pyridin-4-ylpyrazol-1-yl)ethyl]prop-2-enamide
CID 90588038
(E)-3-(2-chlorophenyl)-N-(3-hydroxy-3-thiophen-3-ylpropyl)prop-2-enamide
CID 86264104
(E)-3-(2-fluorophenyl)-N-[2-(3-pyrazin-2-ylpyrazol-1-yl)ethyl]prop-2-enamide
CID 121019927
(E)-3-(2-chlorophenyl)-N-[(1-ethylpyrazol-3-yl)methyl]prop-2-enamide
CID 19331002
(E)-3-(2-chlorophenyl)-N-(2-pyrimidin-5-ylethyl)prop-2-enamide
CID 110208393
(E)-3-(2-methylphenyl)-N-[2-(3-pyrazin-2-ylpyrazol-1-yl)ethyl]prop-2-enamide
CID 119102701
(E)-3-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]prop-2-enamide
CID 86266725
(E)-3-(2-chlorophenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide
CID 19327940
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6258276
(E)-3-(2-chlorophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]prop-2-enamide
CID 19328842
3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2905028
(3-thiophen-3-ylpyrazol-1-yl)methanol
CID 121211936

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]prop-2-enamide (CID 117054867) is (E)-3-(2-chlorophenyl)-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]prop-2-enamide is O=C(/C=C/c1ccccc1Cl)NCCn1ccc(-c2ccsc2)n1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]prop-2-enamide?
The InChIKey is CYYSFZVLTRPVRZ-AATRIKPKSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c19-16-4-2-1-3-14(16)5-6-18(23)20-9-11-22-10-7-17(21-22)15-8-12-24-13-15/h1-8,10,12-13H,9,11H2,(H,20,23)/b6-5+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]prop-2-enamide has a molecular weight of 357.87 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 117054867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).