N-(2-acetamidoethyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide

C24H22N4O3 — CID 76857055

IUPACN-(2-acetamidoethyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCC(=O)NCCNC(=O)C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C24H22N4O3/c1-17(29)25-13-14-26-23(30)12-11-19-16-28(20-8-3-2-4-9-20)27-24(19)22-15-18-7-5-6-10-21(18)31-22/h2-12,15-16H,13-14H2,1H3,(H,25,29)(H,26,30)
InChIKeyZVOGOMJGZDYVSY-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.55
Rot. Bonds7

About N-(2-acetamidoethyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide

N-(2-acetamidoethyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 76857055) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID76857055
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC NameN-(2-acetamidoethyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCC(=O)NCCNC(=O)C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C24H22N4O3/c1-17(29)25-13-14-26-23(30)12-11-19-16-28(20-8-3-2-4-9-20)27-24(19)22-15-18-7-5-6-10-21(18)31-22/h2-12,15-16H,13-14H2,1H3,(H,25,29)(H,26,30)
InChIKeyZVOGOMJGZDYVSY-UHFFFAOYSA-N
XLogP3.55
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide
CID 60553676
4-[[[(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 46535578
N-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1288654
(Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one
CID 2177615
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-bromophenyl)prop-2-en-1-one
CID 3946622
(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 2371386
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 3936192
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4214613
(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 2347680
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5026232
[2-(N-methylanilino)-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3896705
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3297876

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-(2-acetamidoethyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 76857055) is N-(2-acetamidoethyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-(2-acetamidoethyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-(2-acetamidoethyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide is CC(=O)NCCNC(=O)C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1.
What is the InChIKey of N-(2-acetamidoethyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is ZVOGOMJGZDYVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-17(29)25-13-14-26-23(30)12-11-19-16-28(20-8-3-2-4-9-20)27-24(19)22-15-18-7-5-6-10-21(18)31-22/h2-12,15-16H,13-14H2,1H3,(H,25,29)(H,26,30).
What are the key properties of N-(2-acetamidoethyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?
N-(2-acetamidoethyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 414.47 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 76857055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).