[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C23H21F3N4O3 — CID 16594901

IUPAC[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cn[nH]c1-c1ccc2c(c1)OCCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)16-2-1-3-17(13-16)29-6-8-30(9-7-29)22(31)18-14-27-28-21(18)15-4-5-19-20(12-15)33-11-10-32-19/h1-5,12-14H,6-11H2,(H,27,28)
InChIKeyNLRIXAPWEHBDBB-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.83
Rot. Bonds3

About [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 16594901) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID16594901
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cn[nH]c1-c1ccc2c(c1)OCCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)16-2-1-3-17(13-16)29-6-8-30(9-7-29)22(31)18-14-27-28-21(18)15-4-5-19-20(12-15)33-11-10-32-19/h1-5,12-14H,6-11H2,(H,27,28)
InChIKeyNLRIXAPWEHBDBB-UHFFFAOYSA-N
XLogP3.83
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17372471
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone
CID 16596749
1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one
CID 24688372
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 24642065
N-tert-butyl-2-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]acetamide
CID 24641860
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methanone
CID 24594848
3,6-dihydro-2H-pyridin-1-yl-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methanone
CID 166348949
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 41430533
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 16595504
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 38027512
[2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl] acetate
CID 5018131

Frequently Asked Questions

What is the IUPAC name of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 16594901) is [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1cn[nH]c1-c1ccc2c(c1)OCCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is NLRIXAPWEHBDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c24-23(25,26)16-2-1-3-17(13-16)29-6-8-30(9-7-29)22(31)18-14-27-28-21(18)15-4-5-19-20(12-15)33-11-10-32-19/h1-5,12-14H,6-11H2,(H,27,28).
What are the key properties of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 458.44 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 16594901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).