[4-[[3-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone

C17H19F3N4O2 — CID 130187567

IUPAC[4-[[3-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
SMILESO=C(N1CCN(Cc2cccc(CO)c2)CC1)n1cc(C(F)(F)F)cn1
InChIInChI=1S/C17H19F3N4O2/c18-17(19,20)15-9-21-24(11-15)16(26)23-6-4-22(5-7-23)10-13-2-1-3-14(8-13)12-25/h1-3,8-9,11,25H,4-7,10,12H2
InChIKeyVGUDXCFTUKKZHX-UHFFFAOYSA-N
MW368.36 g/mol
LogP2.18
Rot. Bonds3

About [4-[[3-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone

[4-[[3-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone (PubChem CID 130187567) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is [4-[[3-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[4-[[3-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
PubChem CID130187567
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Name[4-[[3-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
SMILESO=C(N1CCN(Cc2cccc(CO)c2)CC1)n1cc(C(F)(F)F)cn1
InChIInChI=1S/C17H19F3N4O2/c18-17(19,20)15-9-21-24(11-15)16(26)23-6-4-22(5-7-23)10-13-2-1-3-14(8-13)12-25/h1-3,8-9,11,25H,4-7,10,12H2
InChIKeyVGUDXCFTUKKZHX-UHFFFAOYSA-N
XLogP2.18
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 139417629
[4-(3-chlorophenyl)piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526572
(4-phenylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526728
(4-aminopyrazol-1-yl)-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 145316065
[4-(3-methylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526982
1-[3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]pyrazole-4-carboxylic acid
CID 19483094
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
3-[4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19471313
pyrrolidin-1-yl-[1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanone
CID 139417479
[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526831
cyclohexyl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329676
2-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrazole-3-carboxylic acid
CID 19485605

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The IUPAC name of [4-[[3-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone (CID 130187567) is [4-[[3-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone.
What is the SMILES notation for [4-[[3-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The canonical SMILES for [4-[[3-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone is O=C(N1CCN(Cc2cccc(CO)c2)CC1)n1cc(C(F)(F)F)cn1.
What is the InChIKey of [4-[[3-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The InChIKey is VGUDXCFTUKKZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c18-17(19,20)15-9-21-24(11-15)16(26)23-6-4-22(5-7-23)10-13-2-1-3-14(8-13)12-25/h1-3,8-9,11,25H,4-7,10,12H2.
What are the key properties of [4-[[3-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
[4-[[3-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone has a molecular weight of 368.36 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone is sourced from PubChem (CID 130187567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).