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

C24H24N4O2 — CID 9089225

IUPAC(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)/C=C/c3cnn(-c4ccccc4)c3)CC2)cc1
InChIInChI=1S/C24H24N4O2/c1-19(29)21-8-10-22(11-9-21)26-13-15-27(16-14-26)24(30)12-7-20-17-25-28(18-20)23-5-3-2-4-6-23/h2-12,17-18H,13-16H2,1H3/b12-7+
InChIKeyQKAOPJUIAPHYKE-KPKJPENVSA-N
MW400.48 g/mol
LogP3.44
Rot. Bonds5

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

(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 9089225) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
PubChem CID9089225
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)/C=C/c3cnn(-c4ccccc4)c3)CC2)cc1
InChIInChI=1S/C24H24N4O2/c1-19(29)21-8-10-22(11-9-21)26-13-15-27(16-14-26)24(30)12-7-20-17-25-28(18-20)23-5-3-2-4-6-23/h2-12,17-18H,13-16H2,1H3/b12-7+
InChIKeyQKAOPJUIAPHYKE-KPKJPENVSA-N
XLogP3.44
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.44
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-methoxyphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 8969536
(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-benzylpyrazol-4-yl)prop-2-en-1-one
CID 9089193
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 78817934
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 24654413
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 26832002
2-oxo-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 51279119
1-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 126779795
N-hydroxy-3-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenyl]prop-2-enamide
CID 75068138
(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 46628138
(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]prop-2-en-1-one
CID 46479951
(E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 94135480
(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
CID 9303530

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one (CID 9089225) is (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one is CC(=O)c1ccc(N2CCN(C(=O)/C=C/c3cnn(-c4ccccc4)c3)CC2)cc1.
What is the InChIKey of (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is QKAOPJUIAPHYKE-KPKJPENVSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-19(29)21-8-10-22(11-9-21)26-13-15-27(16-14-26)24(30)12-7-20-17-25-28(18-20)23-5-3-2-4-6-23/h2-12,17-18H,13-16H2,1H3/b12-7+.
What are the key properties of (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 400.48 g/mol, XLogP of 3.44, 5 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-phenylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 9089225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).