(E)-N-(2-cyanopropyl)-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide

C22H22N4OS — CID 60555328

IUPAC(E)-N-(2-cyanopropyl)-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESCCN(CC(C)C#N)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C22H22N4OS/c1-3-25(15-17(2)14-23)21(27)12-11-18-16-26(19-8-5-4-6-9-19)24-22(18)20-10-7-13-28-20/h4-13,16-17H,3,15H2,1-2H3/b12-11+
InChIKeyYJLBIMULJYRTBA-VAWYXSNFSA-N
MW390.51 g/mol
LogP4.62
Rot. Bonds7

About (E)-N-(2-cyanopropyl)-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide

(E)-N-(2-cyanopropyl)-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 60555328) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is (E)-N-(2-cyanopropyl)-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-cyanopropyl)-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
PubChem CID60555328
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name(E)-N-(2-cyanopropyl)-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESCCN(CC(C)C#N)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C22H22N4OS/c1-3-25(15-17(2)14-23)21(27)12-11-18-16-26(19-8-5-4-6-9-19)24-22(18)20-10-7-13-28-20/h4-13,16-17H,3,15H2,1-2H3/b12-11+
InChIKeyYJLBIMULJYRTBA-VAWYXSNFSA-N
XLogP4.62
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-(2-cyanopropyl)-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-methyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 55642608
(2-cyanophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3947532
(Z)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 2176598
(E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 9336405
[2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 2085670
N-(2-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 4022012
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 7842015
(E)-2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 6259308
[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 9491304
(Z)-N,N-diethyl-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 175921342
N,N-diethyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340732
pyridin-2-ylmethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 41479337

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-cyanopropyl)-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2-cyanopropyl)-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (CID 60555328) is (E)-N-(2-cyanopropyl)-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-cyanopropyl)-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-cyanopropyl)-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is CCN(CC(C)C#N)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of (E)-N-(2-cyanopropyl)-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is YJLBIMULJYRTBA-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-3-25(15-17(2)14-23)21(27)12-11-18-16-26(19-8-5-4-6-9-19)24-22(18)20-10-7-13-28-20/h4-13,16-17H,3,15H2,1-2H3/b12-11+.
What are the key properties of (E)-N-(2-cyanopropyl)-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
(E)-N-(2-cyanopropyl)-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 390.51 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-cyanopropyl)-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 60555328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).