[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone

C31H31FN4O — CID 4314396

IUPAC[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
SMILESCc1ccc(-n2nc(-c3ccc(F)cc3)cc2C(=O)N2CCN(CC=Cc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C31H31FN4O/c1-23-10-15-29(24(2)21-23)36-30(22-28(33-36)26-11-13-27(32)14-12-26)31(37)35-19-17-34(18-20-35)16-6-9-25-7-4-3-5-8-25/h3-15,21-22H,16-20H2,1-2H3
InChIKeyRTKSYTQVNSJGFN-UHFFFAOYSA-N
MW494.61 g/mol
LogP5.77
Rot. Bonds6

About [1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone

[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone (PubChem CID 4314396) has the molecular formula C31H31FN4O and a molecular weight of 494.61 g/mol. Its IUPAC name is [1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
PubChem CID4314396
Molecular FormulaC31H31FN4O
Molecular Weight494.61 g/mol
Exact Mass494.25
IUPAC Name[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
SMILESCc1ccc(-n2nc(-c3ccc(F)cc3)cc2C(=O)N2CCN(CC=Cc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C31H31FN4O/c1-23-10-15-29(24(2)21-23)36-30(22-28(33-36)26-11-13-27(32)14-12-26)31(37)35-19-17-34(18-20-35)16-6-9-25-7-4-3-5-8-25/h3-15,21-22H,16-20H2,1-2H3
InChIKeyRTKSYTQVNSJGFN-UHFFFAOYSA-N
XLogP5.77
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6093083
(4-benzhydrylpiperazin-1-yl)-[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]methanone
CID 42758480
[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42660638
[1,3-bis(4-methoxyphenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4023539
[1-(3-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42755018
[3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4557754
[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4016772
[1-(4-chlorophenyl)-3-(2-fluorophenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6296191
(6-methyl-2-phenylquinolin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42749683
1-[4-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazole-5-carbonyl]piperazin-1-yl]ethanone
CID 5003812
[2-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 46080290
[4-(3-phenylprop-2-enyl)piperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 5013335

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone (CID 4314396) is [1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone is Cc1ccc(-n2nc(-c3ccc(F)cc3)cc2C(=O)N2CCN(CC=Cc3ccccc3)CC2)c(C)c1.
What is the InChIKey of [1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone?
The InChIKey is RTKSYTQVNSJGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O/c1-23-10-15-29(24(2)21-23)36-30(22-28(33-36)26-11-13-27(32)14-12-26)31(37)35-19-17-34(18-20-35)16-6-9-25-7-4-3-5-8-25/h3-15,21-22H,16-20H2,1-2H3.
What are the key properties of [1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone?
[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone has a molecular weight of 494.61 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4314396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).