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

C23H29N5O2 — CID 17411405

IUPAC(E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cnn(Cc2ccccc2)c1)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C23H29N5O2/c29-22(9-8-21-16-24-28(18-21)17-20-6-2-1-3-7-20)27-14-12-25(13-15-27)19-23(30)26-10-4-5-11-26/h1-3,6-9,16,18H,4-5,10-15,17,19H2/b9-8+
InChIKeyXKRWMAHDBBRQMM-CMDGGOBGSA-N
MW407.52 g/mol
LogP1.71
Rot. Bonds6

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

(E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 17411405) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID17411405
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name(E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cnn(Cc2ccccc2)c1)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C23H29N5O2/c29-22(9-8-21-16-24-28(18-21)17-20-6-2-1-3-7-20)27-14-12-25(13-15-27)19-23(30)26-10-4-5-11-26/h1-3,6-9,16,18H,4-5,10-15,17,19H2/b9-8+
InChIKeyXKRWMAHDBBRQMM-CMDGGOBGSA-N
XLogP1.71
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.71
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)-3-(1-benzylpyrazol-4-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
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(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 55466452
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
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(E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 8966449
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1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
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2-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 39487776
1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
CID 83765807
(E)-3-naphthalen-1-yl-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 39487682
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 102603816

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one (CID 17411405) is (E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cnn(Cc2ccccc2)c1)N1CCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of (E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is XKRWMAHDBBRQMM-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H29N5O2/c29-22(9-8-21-16-24-28(18-21)17-20-6-2-1-3-7-20)27-14-12-25(13-15-27)19-23(30)26-10-4-5-11-26/h1-3,6-9,16,18H,4-5,10-15,17,19H2/b9-8+.
What are the key properties of (E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 407.52 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 17411405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).