2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3H-1,2-thiazol-2-yl)piperazin-1-yl]ethanone

C14H18F3N5OS — CID 141162013

IUPAC2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3H-1,2-thiazol-2-yl)piperazin-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCN(N2CC=CS2)CC1
InChIInChI=1S/C14H18F3N5OS/c1-11-9-12(14(15,16)17)18-21(11)10-13(23)19-4-6-20(7-5-19)22-3-2-8-24-22/h2,8-9H,3-7,10H2,1H3
InChIKeyJUMVIUQTEHCBCH-UHFFFAOYSA-N
MW361.39 g/mol
LogP1.75
Rot. Bonds3

About 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3H-1,2-thiazol-2-yl)piperazin-1-yl]ethanone

2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3H-1,2-thiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 141162013) has the molecular formula C14H18F3N5OS and a molecular weight of 361.39 g/mol. Its IUPAC name is 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3H-1,2-thiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3H-1,2-thiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID141162013
Molecular FormulaC14H18F3N5OS
Molecular Weight361.39 g/mol
Exact Mass361.12
IUPAC Name2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3H-1,2-thiazol-2-yl)piperazin-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCN(N2CC=CS2)CC1
InChIInChI=1S/C14H18F3N5OS/c1-11-9-12(14(15,16)17)18-21(11)10-13(23)19-4-6-20(7-5-19)22-3-2-8-24-22/h2,8-9H,3-7,10H2,1H3
InChIKeyJUMVIUQTEHCBCH-UHFFFAOYSA-N
XLogP1.75
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 142843300
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 136543370
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 19531302
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 35293166
1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide;sulfane
CID 87569282
1-(3,3-dioxo-3λ6-thia-9-azaspiro[5.5]undecan-9-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 154836515
1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19531297
4-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 130237892
2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3H-1,3-thiazole-2-carboxylic acid
CID 154014667
N-methyl-4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1-propan-2-ylpiperazine-2-carboxamide
CID 110086165
(2S)-N-methyl-4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1-propan-2-ylpiperazine-2-carboxamide
CID 124939671
1-[4-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 86631243

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3H-1,2-thiazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3H-1,2-thiazol-2-yl)piperazin-1-yl]ethanone (CID 141162013) is 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3H-1,2-thiazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3H-1,2-thiazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3H-1,2-thiazol-2-yl)piperazin-1-yl]ethanone is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCN(N2CC=CS2)CC1.
What is the InChIKey of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3H-1,2-thiazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is JUMVIUQTEHCBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5OS/c1-11-9-12(14(15,16)17)18-21(11)10-13(23)19-4-6-20(7-5-19)22-3-2-8-24-22/h2,8-9H,3-7,10H2,1H3.
What are the key properties of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3H-1,2-thiazol-2-yl)piperazin-1-yl]ethanone?
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3H-1,2-thiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 361.39 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3H-1,2-thiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 141162013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).