[2-(dimethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

C20H19N3O3S — CID 2104234

IUPAC[2-(dimethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESCN(C)C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C20H19N3O3S/c1-22(2)18(24)14-26-19(25)11-10-15-13-23(16-7-4-3-5-8-16)21-20(15)17-9-6-12-27-17/h3-13H,14H2,1-2H3/b11-10+
InChIKeyFVWUAVLSSJRING-ZHACJKMWSA-N
MW381.46 g/mol
LogP3.25
Rot. Bonds6

About [2-(dimethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

[2-(dimethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (PubChem CID 2104234) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
PubChem CID2104234
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name[2-(dimethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESCN(C)C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C20H19N3O3S/c1-22(2)18(24)14-26-19(25)11-10-15-13-23(16-7-4-3-5-8-16)21-20(15)17-9-6-12-27-17/h3-13H,14H2,1-2H3/b11-10+
InChIKeyFVWUAVLSSJRING-ZHACJKMWSA-N
XLogP3.25
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

((5Z)-4-Oxo-5-{[1-phenyl-3-(2-thienyl)-1H-pyrazol-4-YL]methylene}-2-thioxo-1,3-thiazolidin-3-YL)acetic acid
CID 5933485
3-(1-Phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)acrylic acid
CID 876549
Morpholin-4-yl-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone
CID 2140148
Antiviral Agent
CID 5222231
4-{3-[1-phenyl-3-(2-thienyl)-1H-pyrazol-4-yl]acryloyl}morpholine
CID 2176100
[2-(Cyclopropylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2365802
(2,6-Dimethylmorpholin-4-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone
CID 2999214
2-(1-Phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)-3-((tetrahydrofuran-2-yl)methyl)thiazolidin-4-one
CID 2999373
CID 16196102
CID 16196102
(E)-N-(2-morpholin-4-ylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide;hydrochloride
CID 16237802
(5E)-3-Hexyl-5-{[1-phenyl-3-(2-thienyl)-1H-pyrazol-4-YL]methylene}-2-thioxo-1,3-thiazolidin-4-one
CID 2129795
(5Z)-5-{[1-Phenyl-3-(2-thienyl)-1H-pyrazol-4-YL]methylene}-3-(tetrahydro-2-furanylmethyl)-2-thioxo-1,3-thiazolidin-4-one
CID 5940863

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (CID 2104234) is [2-(dimethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is CN(C)C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The InChIKey is FVWUAVLSSJRING-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-22(2)18(24)14-26-19(25)11-10-15-13-23(16-7-4-3-5-8-16)21-20(15)17-9-6-12-27-17/h3-13H,14H2,1-2H3/b11-10+.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
[2-(dimethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate has a molecular weight of 381.46 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 2104234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).