(E)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-3-phenylprop-2-enamide

C22H21N3O3S — CID 17015994

IUPAC(E)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1cc(-c2ccccc2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C22H21N3O3S/c26-22(12-11-17-7-3-1-4-8-17)23-21-15-20(18-9-5-2-6-10-18)24-25(21)19-13-14-29(27,28)16-19/h1-12,15,19H,13-14,16H2,(H,23,26)/b12-11+
InChIKeyWXXYUDDUZSKCJA-VAWYXSNFSA-N
MW407.50 g/mol
LogP3.56
Rot. Bonds5

About (E)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-3-phenylprop-2-enamide

(E)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-3-phenylprop-2-enamide (PubChem CID 17015994) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is (E)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-3-phenylprop-2-enamide
PubChem CID17015994
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name(E)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1cc(-c2ccccc2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C22H21N3O3S/c26-22(12-11-17-7-3-1-4-8-17)23-21-15-20(18-9-5-2-6-10-18)24-25(21)19-13-14-29(27,28)16-19/h1-12,15,19H,13-14,16H2,(H,23,26)/b12-11+
InChIKeyWXXYUDDUZSKCJA-VAWYXSNFSA-N
XLogP3.56
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.56
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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Related Compounds

2-(4-chlorophenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide
CID 56729335
(E)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 51194421
N-cyclopropyl-4-[(E)-3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxoprop-1-enyl]benzamide
CID 55571180
(E)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 51934358
2-(3,4-dimethylphenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide
CID 51065230
(E)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 51194475
N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135778451
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide
CID 47781441
N-(1-cyclopropyl-3-phenylpyrazol-5-yl)bicyclo[1.1.0]butane-1-carboxamide
CID 167934599
(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 7064383
(E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 134033946
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55572629

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-3-phenylprop-2-enamide (CID 17015994) is (E)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1cc(-c2ccccc2)nn1C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-3-phenylprop-2-enamide?
The InChIKey is WXXYUDDUZSKCJA-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H21N3O3S/c26-22(12-11-17-7-3-1-4-8-17)23-21-15-20(18-9-5-2-6-10-18)24-25(21)19-13-14-29(27,28)16-19/h1-12,15,19H,13-14,16H2,(H,23,26)/b12-11+.
What are the key properties of (E)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-3-phenylprop-2-enamide?
(E)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-3-phenylprop-2-enamide has a molecular weight of 407.50 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 17015994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).