[4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone

C18H21F3N4O3 — CID 31018518

IUPAC[4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(COc2cccc(C(F)(F)F)c2)[nH]n1)N1CCN(CCO)CC1
InChIInChI=1S/C18H21F3N4O3/c19-18(20,21)13-2-1-3-15(10-13)28-12-14-11-16(23-22-14)17(27)25-6-4-24(5-7-25)8-9-26/h1-3,10-11,26H,4-9,12H2,(H,22,23)
InChIKeyJARMBPMJBOHFKI-UHFFFAOYSA-N
MW398.39 g/mol
LogP1.76
Rot. Bonds6

About [4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone

[4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone (PubChem CID 31018518) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone
PubChem CID31018518
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Name[4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(COc2cccc(C(F)(F)F)c2)[nH]n1)N1CCN(CCO)CC1
InChIInChI=1S/C18H21F3N4O3/c19-18(20,21)13-2-1-3-15(10-13)28-12-14-11-16(23-22-14)17(27)25-6-4-24(5-7-25)8-9-26/h1-3,10-11,26H,4-9,12H2,(H,22,23)
InChIKeyJARMBPMJBOHFKI-UHFFFAOYSA-N
XLogP1.76
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone
CID 56856200
N-[(2R)-2,3-dihydroxypropyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazole-3-carboxamide
CID 95226209
N-(2-ethoxyethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazole-3-carboxamide
CID 56757658
ethyl 4-[5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 42591314
1-[3-[[3-(thiomorpholine-4-carbonyl)-1H-pyrazol-5-yl]methoxy]phenyl]ethanone
CID 42520699
1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one
CID 56741863
N-[(2S)-1-methoxypropan-2-yl]-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazole-3-carboxamide
CID 26396732
[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-(3-morpholin-4-ylazetidin-1-yl)methanone
CID 56749784
[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 56748579
[4-(2-hydroxyethyl)piperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 71944477
N-[1-[5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 56745555
(4-methoxypiperidin-1-yl)-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
CID 28957767

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone?
The IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone (CID 31018518) is [4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone is O=C(c1cc(COc2cccc(C(F)(F)F)c2)[nH]n1)N1CCN(CCO)CC1.
What is the InChIKey of [4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone?
The InChIKey is JARMBPMJBOHFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c19-18(20,21)13-2-1-3-15(10-13)28-12-14-11-16(23-22-14)17(27)25-6-4-24(5-7-25)8-9-26/h1-3,10-11,26H,4-9,12H2,(H,22,23).
What are the key properties of [4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone?
[4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone has a molecular weight of 398.39 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 31018518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).