pyridin-2-ylmethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

C22H17N3O2S — CID 41479337

IUPACpyridin-2-ylmethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)OCc1ccccn1
InChIInChI=1S/C22H17N3O2S/c26-21(27-16-18-7-4-5-13-23-18)12-11-17-15-25(19-8-2-1-3-9-19)24-22(17)20-10-6-14-28-20/h1-15H,16H2/b12-11+
InChIKeyRUHCHQOOQFEHJM-VAWYXSNFSA-N
MW387.46 g/mol
LogP4.75
Rot. Bonds6

About pyridin-2-ylmethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

pyridin-2-ylmethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (PubChem CID 41479337) has the molecular formula C22H17N3O2S and a molecular weight of 387.46 g/mol. Its IUPAC name is pyridin-2-ylmethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
PubChem CID41479337
Molecular FormulaC22H17N3O2S
Molecular Weight387.46 g/mol
Exact Mass387.10
IUPAC Namepyridin-2-ylmethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)OCc1ccccn1
InChIInChI=1S/C22H17N3O2S/c26-21(27-16-18-7-4-5-13-23-18)12-11-17-15-25(19-8-2-1-3-9-19)24-22(17)20-10-6-14-28-20/h1-15H,16H2/b12-11+
InChIKeyRUHCHQOOQFEHJM-VAWYXSNFSA-N
XLogP4.75
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze pyridin-2-ylmethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate 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

(2-cyanophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3947532
(2-chloro-6-fluorophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3948692
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 5137670
[2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 2085670
[2-(4-chlorophenyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3301849
2-(3-bromophenoxy)ethyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 4672579
[2-(1-adamantyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3545532
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3587873
[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 9491304
(E)-N-methyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 55642608
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 7842015
(Z)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 2176598

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of pyridin-2-ylmethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (CID 41479337) is pyridin-2-ylmethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for pyridin-2-ylmethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for pyridin-2-ylmethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)OCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The InChIKey is RUHCHQOOQFEHJM-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H17N3O2S/c26-21(27-16-18-7-4-5-13-23-18)12-11-17-15-25(19-8-2-1-3-9-19)24-22(17)20-10-6-14-28-20/h1-15H,16H2/b12-11+.
What are the key properties of pyridin-2-ylmethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
pyridin-2-ylmethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate has a molecular weight of 387.46 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 41479337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).