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

C24H26N4OS — CID 46479951

IUPAC(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)N1CCN(CCSc2ccccc2)CC1
InChIInChI=1S/C24H26N4OS/c29-24(12-11-21-19-25-28(20-21)22-7-3-1-4-8-22)27-15-13-26(14-16-27)17-18-30-23-9-5-2-6-10-23/h1-12,19-20H,13-18H2/b12-11+
InChIKeyXVLFVHZZDSCKSA-VAWYXSNFSA-N
MW418.57 g/mol
LogP3.82
Rot. Bonds7

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

(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 46479951) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is (E)-3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID46479951
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)N1CCN(CCSc2ccccc2)CC1
InChIInChI=1S/C24H26N4OS/c29-24(12-11-21-19-25-28(20-21)22-7-3-1-4-8-22)27-15-13-26(14-16-27)17-18-30-23-9-5-2-6-10-23/h1-12,19-20H,13-18H2/b12-11+
InChIKeyXVLFVHZZDSCKSA-VAWYXSNFSA-N
XLogP3.82
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 53.82
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-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 78817934
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 26832002
(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
N-(4-fluorophenyl)-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 27164737
(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9089225
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 24654413
(E)-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 48733311
(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 46628138
2-oxo-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 51279119
(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 8969536
1-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 126779795
3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]propanoic acid
CID 43522045

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]prop-2-en-1-one (CID 46479951) is (E)-3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cnn(-c2ccccc2)c1)N1CCN(CCSc2ccccc2)CC1.
What is the InChIKey of (E)-3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is XVLFVHZZDSCKSA-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H26N4OS/c29-24(12-11-21-19-25-28(20-21)22-7-3-1-4-8-22)27-15-13-26(14-16-27)17-18-30-23-9-5-2-6-10-23/h1-12,19-20H,13-18H2/b12-11+.
What are the key properties of (E)-3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 418.57 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 46479951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).