[4-(3-phenylprop-2-enyl)piperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone

C27H26N4OS — CID 5013335

IUPAC[4-(3-phenylprop-2-enyl)piperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone
SMILESO=C(c1cc(-c2cccs2)nn1-c1ccccc1)N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C27H26N4OS/c32-27(30-18-16-29(17-19-30)15-7-11-22-9-3-1-4-10-22)25-21-24(26-14-8-20-33-26)28-31(25)23-12-5-2-6-13-23/h1-14,20-21H,15-19H2
InChIKeyWNWJPKUJGIWWBA-UHFFFAOYSA-N
MW454.60 g/mol
LogP5.07
Rot. Bonds6

About [4-(3-phenylprop-2-enyl)piperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone

[4-(3-phenylprop-2-enyl)piperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone (PubChem CID 5013335) has the molecular formula C27H26N4OS and a molecular weight of 454.60 g/mol. Its IUPAC name is [4-(3-phenylprop-2-enyl)piperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(3-phenylprop-2-enyl)piperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone
PubChem CID5013335
Molecular FormulaC27H26N4OS
Molecular Weight454.60 g/mol
Exact Mass454.18
IUPAC Name[4-(3-phenylprop-2-enyl)piperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone
SMILESO=C(c1cc(-c2cccs2)nn1-c1ccccc1)N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C27H26N4OS/c32-27(30-18-16-29(17-19-30)15-7-11-22-9-3-1-4-10-22)25-21-24(26-14-8-20-33-26)28-31(25)23-12-5-2-6-13-23/h1-14,20-21H,15-19H2
InChIKeyWNWJPKUJGIWWBA-UHFFFAOYSA-N
XLogP5.07
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-hydroxypiperidin-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 9245712
[1,3-bis(4-methoxyphenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4023539
[1-(4-chlorophenyl)-3-(2-fluorophenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6296191
[1-(3-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42755018
[3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6093083
2-[2-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one
CID 121076833
[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 812780
1-[4-[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperazin-1-yl]ethanone
CID 4285307
[3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4557754
(2-methylmorpholin-4-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 17491687
[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone
CID 42761837
[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone
CID 42761815

Frequently Asked Questions

What is the IUPAC name of [4-(3-phenylprop-2-enyl)piperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone?
The IUPAC name of [4-(3-phenylprop-2-enyl)piperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone (CID 5013335) is [4-(3-phenylprop-2-enyl)piperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone.
What is the SMILES notation for [4-(3-phenylprop-2-enyl)piperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone?
The canonical SMILES for [4-(3-phenylprop-2-enyl)piperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone is O=C(c1cc(-c2cccs2)nn1-c1ccccc1)N1CCN(CC=Cc2ccccc2)CC1.
What is the InChIKey of [4-(3-phenylprop-2-enyl)piperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone?
The InChIKey is WNWJPKUJGIWWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4OS/c32-27(30-18-16-29(17-19-30)15-7-11-22-9-3-1-4-10-22)25-21-24(26-14-8-20-33-26)28-31(25)23-12-5-2-6-13-23/h1-14,20-21H,15-19H2.
What are the key properties of [4-(3-phenylprop-2-enyl)piperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone?
[4-(3-phenylprop-2-enyl)piperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone has a molecular weight of 454.60 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-phenylprop-2-enyl)piperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone is sourced from PubChem (CID 5013335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).