[4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C27H32N4O — CID 11532028

IUPAC[4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCCc1c(C)nn(-c2ccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2)c1C
InChIInChI=1S/C27H32N4O/c1-4-26-21(2)28-31(22(26)3)25-14-12-24(13-15-25)27(32)30-19-17-29(18-20-30)16-8-11-23-9-6-5-7-10-23/h5-15H,4,16-20H2,1-3H3/b11-8+
InChIKeyXSONMIAJALOEFW-DHZHZOJOSA-N
MW428.58 g/mol
LogP4.52
Rot. Bonds6

About [4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

[4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 11532028) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is [4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID11532028
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name[4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCCc1c(C)nn(-c2ccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2)c1C
InChIInChI=1S/C27H32N4O/c1-4-26-21(2)28-31(22(26)3)25-14-12-24(13-15-25)27(32)30-19-17-29(18-20-30)16-8-11-23-9-6-5-7-10-23/h5-15H,4,16-20H2,1-3H3/b11-8+
InChIKeyXSONMIAJALOEFW-DHZHZOJOSA-N
XLogP4.52
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 6733784
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295151
(4-bromophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 1227467
(4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331510
(3,5-dimethylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4649458
(2-methylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 755573
[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6103975
4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile
CID 18104688
(3,4-dichlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1221734
naphthalen-2-yl-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 3958448
4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-propan-2-ylbenzamide
CID 109043130
N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 17200401

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of [4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 11532028) is [4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is CCc1c(C)nn(-c2ccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2)c1C.
What is the InChIKey of [4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is XSONMIAJALOEFW-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H32N4O/c1-4-26-21(2)28-31(22(26)3)25-14-12-24(13-15-25)27(32)30-19-17-29(18-20-30)16-8-11-23-9-6-5-7-10-23/h5-15H,4,16-20H2,1-3H3/b11-8+.
What are the key properties of [4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
[4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 428.58 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 11532028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).