(E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one

C22H25N4OS+ — CID 9336405

IUPAC(E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCC[NH+]1CCN(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)CC1
InChIInChI=1S/C22H24N4OS/c1-2-24-12-14-25(15-13-24)21(27)11-10-18-17-26(19-7-4-3-5-8-19)23-22(18)20-9-6-16-28-20/h3-11,16-17H,2,12-15H2,1H3/p+1/b11-10+
InChIKeyLQPKSTOPKQEDNK-ZHACJKMWSA-O
MW393.54 g/mol
LogP2.36
Rot. Bonds5

About (E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one

(E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 9336405) has the molecular formula C22H25N4OS+ and a molecular weight of 393.54 g/mol. Its IUPAC name is (E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one
PubChem CID9336405
Molecular FormulaC22H25N4OS+
Molecular Weight393.54 g/mol
Exact Mass393.17
IUPAC Name(E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCC[NH+]1CCN(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)CC1
InChIInChI=1S/C22H24N4OS/c1-2-24-12-14-25(15-13-24)21(27)11-10-18-17-26(19-7-4-3-5-8-19)23-22(18)20-9-6-16-28-20/h3-11,16-17H,2,12-15H2,1H3/p+1/b11-10+
InChIKeyLQPKSTOPKQEDNK-ZHACJKMWSA-O
XLogP2.36
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.36
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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Launch Full Analysis

Related Compounds

ethyl 1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 3313271
1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 4638657
ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 46798575
N-(4-methyl-2-pyridinyl)-1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxamide
CID 55813198
(E)-N-methyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 55642608
(Z)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 2176598
[2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 2085670
(2-chloro-6-fluorophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3948692
N-(2-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 4022012
pyridin-2-ylmethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 41479337
(E)-N-(2-cyanopropyl)-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 60555328
[2-(4-chlorophenyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3301849

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one (CID 9336405) is (E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one is CC[NH+]1CCN(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)CC1.
What is the InChIKey of (E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is LQPKSTOPKQEDNK-ZHACJKMWSA-O. The full InChI is InChI=1S/C22H24N4OS/c1-2-24-12-14-25(15-13-24)21(27)11-10-18-17-26(19-7-4-3-5-8-19)23-22(18)20-9-6-16-28-20/h3-11,16-17H,2,12-15H2,1H3/p+1/b11-10+.
What are the key properties of (E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 393.54 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 9336405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).