(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one

C25H25N4O2+ — CID 2371386

IUPAC(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
SMILESC[NH+]1CCN(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)CC1
InChIInChI=1S/C25H24N4O2/c1-27-13-15-28(16-14-27)24(30)12-11-20-18-29(21-8-3-2-4-9-21)26-25(20)23-17-19-7-5-6-10-22(19)31-23/h2-12,17-18H,13-16H2,1H3/p+1/b12-11+
InChIKeyWNXCBRDXPBVDOT-VAWYXSNFSA-O
MW413.50 g/mol
LogP2.66
Rot. Bonds4

About (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one

(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one (PubChem CID 2371386) has the molecular formula C25H25N4O2+ and a molecular weight of 413.50 g/mol. Its IUPAC name is (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
PubChem CID2371386
Molecular FormulaC25H25N4O2+
Molecular Weight413.50 g/mol
Exact Mass413.20
IUPAC Name(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
SMILESC[NH+]1CCN(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)CC1
InChIInChI=1S/C25H24N4O2/c1-27-13-15-28(16-14-27)24(30)12-11-20-18-29(21-8-3-2-4-9-21)26-25(20)23-17-19-7-5-6-10-22(19)31-23/h2-12,17-18H,13-16H2,1H3/p+1/b12-11+
InChIKeyWNXCBRDXPBVDOT-VAWYXSNFSA-O
XLogP2.66
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.66
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)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one
CID 2177615
(Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-cyclohexyl-N-methylprop-2-enamide
CID 2123513
(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 6297755
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-bromophenyl)prop-2-en-1-one
CID 3946622
N-(2-acetamidoethyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 76857055
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 3936192
[2-(N-methylanilino)-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3896705
4-[[[(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 46535578
3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-(1,4-thiazepan-4-yl)prop-2-en-1-one
CID 71886308
(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide
CID 60553676
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2402048
4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzoate
CID 2360662

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one?
The IUPAC name of (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) is (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one is C[NH+]1CCN(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)CC1.
What is the InChIKey of (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one?
The InChIKey is WNXCBRDXPBVDOT-VAWYXSNFSA-O. The full InChI is InChI=1S/C25H24N4O2/c1-27-13-15-28(16-14-27)24(30)12-11-20-18-29(21-8-3-2-4-9-21)26-25(20)23-17-19-7-5-6-10-22(19)31-23/h2-12,17-18H,13-16H2,1H3/p+1/b12-11+.
What are the key properties of (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one?
(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one has a molecular weight of 413.50 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one is sourced from PubChem (CID 2371386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).