(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-benzylpyrazol-4-yl)prop-2-en-1-one

C25H26N4O2 — CID 9089193

IUPAC(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-benzylpyrazol-4-yl)prop-2-en-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)/C=C/c3cnn(Cc4ccccc4)c3)CC2)cc1
InChIInChI=1S/C25H26N4O2/c1-20(30)23-8-10-24(11-9-23)27-13-15-28(16-14-27)25(31)12-7-22-17-26-29(19-22)18-21-5-3-2-4-6-21/h2-12,17,19H,13-16,18H2,1H3/b12-7+
InChIKeyHZOQOHNPYOVVGM-KPKJPENVSA-N
MW414.51 g/mol
LogP3.50
Rot. Bonds6

About (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-benzylpyrazol-4-yl)prop-2-en-1-one

(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-benzylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 9089193) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-benzylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-benzylpyrazol-4-yl)prop-2-en-1-one
PubChem CID9089193
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-benzylpyrazol-4-yl)prop-2-en-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)/C=C/c3cnn(Cc4ccccc4)c3)CC2)cc1
InChIInChI=1S/C25H26N4O2/c1-20(30)23-8-10-24(11-9-23)27-13-15-28(16-14-27)25(31)12-7-22-17-26-29(19-22)18-21-5-3-2-4-6-21/h2-12,17,19H,13-16,18H2,1H3/b12-7+
InChIKeyHZOQOHNPYOVVGM-KPKJPENVSA-N
XLogP3.50
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9089225
(E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 8966449
(E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 17411405
(E)-3-(1-benzylpyrazol-4-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 9092822
(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 8969536
methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
CID 83765807
(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
CID 9303530
N-hydroxy-3-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenyl]prop-2-enamide
CID 75068138
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
(E)-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9048300
methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 26535461
(1-benzylpyrazol-4-yl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42024012

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-benzylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-benzylpyrazol-4-yl)prop-2-en-1-one (CID 9089193) is (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-benzylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-benzylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-benzylpyrazol-4-yl)prop-2-en-1-one is CC(=O)c1ccc(N2CCN(C(=O)/C=C/c3cnn(Cc4ccccc4)c3)CC2)cc1.
What is the InChIKey of (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-benzylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is HZOQOHNPYOVVGM-KPKJPENVSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-20(30)23-8-10-24(11-9-23)27-13-15-28(16-14-27)25(31)12-7-22-17-26-29(19-22)18-21-5-3-2-4-6-21/h2-12,17,19H,13-16,18H2,1H3/b12-7+.
What are the key properties of (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-benzylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-benzylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 414.51 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-benzylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 9089193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).