N-(2-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide

C24H21N3OS — CID 4022012

IUPACN-(2-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccs1)NCCc1ccccc1
InChIInChI=1S/C24H21N3OS/c28-23(25-16-15-19-8-3-1-4-9-19)14-13-20-18-27(21-10-5-2-6-11-21)26-24(20)22-12-7-17-29-22/h1-14,17-18H,15-16H2,(H,25,28)
InChIKeyONPITHOBXGLCLV-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.97
Rot. Bonds7

About N-(2-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide

N-(2-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 4022012) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is N-(2-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
PubChem CID4022012
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC NameN-(2-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccs1)NCCc1ccccc1
InChIInChI=1S/C24H21N3OS/c28-23(25-16-15-19-8-3-1-4-9-19)14-13-20-18-27(21-10-5-2-6-11-21)26-24(20)22-12-7-17-29-22/h1-14,17-18H,15-16H2,(H,25,28)
InChIKeyONPITHOBXGLCLV-UHFFFAOYSA-N
XLogP4.97
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 2176598
N-(2-morpholin-4-ylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide;hydrochloride
CID 73242598
(E)-N-[[4-(carbamoylamino)phenyl]methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 55510750
(E)-N-(furan-2-ylmethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 2406222
(E)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 167895515
[2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 2085670
3-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]propanamide
CID 1283174
[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 9491304
(E)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 60553559
(E)-N-methyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 55642608
(E)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 33256285
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 N-(2-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of N-(2-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (CID 4022012) is N-(2-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-(2-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for N-(2-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is O=C(C=Cc1cn(-c2ccccc2)nc1-c1cccs1)NCCc1ccccc1.
What is the InChIKey of N-(2-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is ONPITHOBXGLCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS/c28-23(25-16-15-19-8-3-1-4-9-19)14-13-20-18-27(21-10-5-2-6-11-21)26-24(20)22-12-7-17-29-22/h1-14,17-18H,15-16H2,(H,25,28).
What are the key properties of N-(2-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
N-(2-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 399.52 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 4022012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).