(E)-3-phenyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one

C18H22N4O — CID 90508586

IUPAC(E)-3-phenyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(CCn2cccn2)CC1
InChIInChI=1S/C18H22N4O/c23-18(8-7-17-5-2-1-3-6-17)21-14-11-20(12-15-21)13-16-22-10-4-9-19-22/h1-10H,11-16H2/b8-7+
InChIKeyVYSVVFNWXVHQFC-BQYQJAHWSA-N
MW310.40 g/mol
LogP1.74
Rot. Bonds5

About (E)-3-phenyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-phenyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 90508586) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is (E)-3-phenyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID90508586
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name(E)-3-phenyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(CCn2cccn2)CC1
InChIInChI=1S/C18H22N4O/c23-18(8-7-17-5-2-1-3-6-17)21-14-11-20(12-15-21)13-16-22-10-4-9-19-22/h1-10H,11-16H2/b8-7+
InChIKeyVYSVVFNWXVHQFC-BQYQJAHWSA-N
XLogP1.74
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
N-phenyl-4-(2-pyrazol-1-ylethyl)piperazine-1-carboxamide
CID 121094912
2,2-diphenyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone
CID 90508606
2-pyrazol-1-yl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone
CID 90508652
ethyl 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]acetate
CID 6445279
(1R,2S,6S,7S)-4-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6551124
pyridin-3-yl 3-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]propanoate
CID 70476238
3-phenyl-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 71962170
4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
(E)-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9048300

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one (CID 90508586) is (E)-3-phenyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCN(CCn2cccn2)CC1.
What is the InChIKey of (E)-3-phenyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is VYSVVFNWXVHQFC-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H22N4O/c23-18(8-7-17-5-2-1-3-6-17)21-14-11-20(12-15-21)13-16-22-10-4-9-19-22/h1-10H,11-16H2/b8-7+.
What are the key properties of (E)-3-phenyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-phenyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 310.40 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90508586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).