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

C25H28N4O2 — CID 8966449

IUPAC(E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCOc1ccccc1N1CCN(C(=O)/C=C/c2cnn(Cc3ccccc3)c2)CC1
InChIInChI=1S/C25H28N4O2/c1-2-31-24-11-7-6-10-23(24)27-14-16-28(17-15-27)25(30)13-12-22-18-26-29(20-22)19-21-8-4-3-5-9-21/h3-13,18,20H,2,14-17,19H2,1H3/b13-12+
InChIKeyOJZUXPCLAPBFEZ-OUKQBFOZSA-N
MW416.53 g/mol
LogP3.69
Rot. Bonds7

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

(E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 8966449) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID8966449
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name(E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCOc1ccccc1N1CCN(C(=O)/C=C/c2cnn(Cc3ccccc3)c2)CC1
InChIInChI=1S/C25H28N4O2/c1-2-31-24-11-7-6-10-23(24)27-14-16-28(17-15-27)25(30)13-12-22-18-26-29(20-22)19-21-8-4-3-5-9-21/h3-13,18,20H,2,14-17,19H2,1H3/b13-12+
InChIKeyOJZUXPCLAPBFEZ-OUKQBFOZSA-N
XLogP3.69
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.69
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-benzylpyrazol-4-yl)prop-2-en-1-one
CID 9089193
(E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 35071943
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 5105018
(E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 6007464
(E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 17411405
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 34361675
(E)-3-(2-bromophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9415392
(E)-3-(1-benzylpyrazol-4-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 9092822
2-benzyl-6-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]pyridazin-3-one
CID 9415255
(E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one
CID 8966496
methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
CID 83765807
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one (CID 8966449) is (E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one is CCOc1ccccc1N1CCN(C(=O)/C=C/c2cnn(Cc3ccccc3)c2)CC1.
What is the InChIKey of (E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is OJZUXPCLAPBFEZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-2-31-24-11-7-6-10-23(24)27-14-16-28(17-15-27)25(30)13-12-22-18-26-29(20-22)19-21-8-4-3-5-9-21/h3-13,18,20H,2,14-17,19H2,1H3/b13-12+.
What are the key properties of (E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 416.53 g/mol, XLogP of 3.69, 7 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-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 8966449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).