(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-thiophen-2-ylprop-2-enamide

C18H17N3O2S — CID 827636

IUPAC(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCc1c(NC(=O)/C=C/c2cccs2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H17N3O2S/c1-13-17(19-16(22)11-10-15-9-6-12-24-15)18(23)21(20(13)2)14-7-4-3-5-8-14/h3-12H,1-2H3,(H,19,22)/b11-10+
InChIKeyQGWQJGVVEGJMQL-ZHACJKMWSA-N
MW339.42 g/mol
LogP3.20
Rot. Bonds4

About (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-thiophen-2-ylprop-2-enamide

(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 827636) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-thiophen-2-ylprop-2-enamide
PubChem CID827636
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCc1c(NC(=O)/C=C/c2cccs2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H17N3O2S/c1-13-17(19-16(22)11-10-15-9-6-12-24-15)18(23)21(20(13)2)14-7-4-3-5-8-14/h3-12H,1-2H3,(H,19,22)/b11-10+
InChIKeyQGWQJGVVEGJMQL-ZHACJKMWSA-N
XLogP3.20
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.20
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)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-thiophen-2-ylprop-2-enamide (CID 827636) is (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-thiophen-2-ylprop-2-enamide is Cc1c(NC(=O)/C=C/c2cccs2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is QGWQJGVVEGJMQL-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-13-17(19-16(22)11-10-15-9-6-12-24-15)18(23)21(20(13)2)14-7-4-3-5-8-14/h3-12H,1-2H3,(H,19,22)/b11-10+.
What are the key properties of (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 339.42 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 827636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).