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

C24H25ClN4O — CID 9092822

IUPAC(E)-3-(1-benzylpyrazol-4-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cnn(Cc2ccccc2)c1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C24H25ClN4O/c25-23-8-4-7-21(15-23)17-27-11-13-28(14-12-27)24(30)10-9-22-16-26-29(19-22)18-20-5-2-1-3-6-20/h1-10,15-16,19H,11-14,17-18H2/b10-9+
InChIKeyMTLBENMQNDQAMF-MDZDMXLPSA-N
MW420.94 g/mol
LogP3.94
Rot. Bonds6

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

(E)-3-(1-benzylpyrazol-4-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 9092822) has the molecular formula C24H25ClN4O and a molecular weight of 420.94 g/mol. Its IUPAC name is (E)-3-(1-benzylpyrazol-4-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzylpyrazol-4-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID9092822
Molecular FormulaC24H25ClN4O
Molecular Weight420.94 g/mol
Exact Mass420.17
IUPAC Name(E)-3-(1-benzylpyrazol-4-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cnn(Cc2ccccc2)c1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C24H25ClN4O/c25-23-8-4-7-21(15-23)17-27-11-13-28(14-12-27)24(30)10-9-22-16-26-29(19-22)18-20-5-2-1-3-6-20/h1-10,15-16,19H,11-14,17-18H2/b10-9+
InChIKeyMTLBENMQNDQAMF-MDZDMXLPSA-N
XLogP3.94
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 53.94
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

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1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
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(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
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4-[(E)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
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CID 48733311
(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 164625134
(E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 8966449
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 9183476
(E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 9092822) is (E)-3-(1-benzylpyrazol-4-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzylpyrazol-4-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzylpyrazol-4-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cnn(Cc2ccccc2)c1)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of (E)-3-(1-benzylpyrazol-4-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is MTLBENMQNDQAMF-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H25ClN4O/c25-23-8-4-7-21(15-23)17-27-11-13-28(14-12-27)24(30)10-9-22-16-26-29(19-22)18-20-5-2-1-3-6-20/h1-10,15-16,19H,11-14,17-18H2/b10-9+.
What are the key properties of (E)-3-(1-benzylpyrazol-4-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(1-benzylpyrazol-4-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 420.94 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzylpyrazol-4-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 9092822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).