2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone

C18H20F3N5O3 — CID 19527436

IUPAC2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCc1c([N+](=O)[O-])cnn1CC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H20F3N5O3/c1-13-16(26(28)29)10-22-25(13)12-17(27)24-7-5-23(6-8-24)11-14-3-2-4-15(9-14)18(19,20)21/h2-4,9-10H,5-8,11-12H2,1H3
InChIKeyFSVZLGFDEUMZJM-UHFFFAOYSA-N
MW411.38 g/mol
LogP2.46
Rot. Bonds5

About 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone

2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 19527436) has the molecular formula C18H20F3N5O3 and a molecular weight of 411.38 g/mol. Its IUPAC name is 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID19527436
Molecular FormulaC18H20F3N5O3
Molecular Weight411.38 g/mol
Exact Mass411.15
IUPAC Name2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCc1c([N+](=O)[O-])cnn1CC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H20F3N5O3/c1-13-16(26(28)29)10-22-25(13)12-17(27)24-7-5-23(6-8-24)11-14-3-2-4-15(9-14)18(19,20)21/h2-4,9-10H,5-8,11-12H2,1H3
InChIKeyFSVZLGFDEUMZJM-UHFFFAOYSA-N
XLogP2.46
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19527892
2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19522577
2-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrazole-3-carboxylic acid
CID 19485605
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19531460
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19527789
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19531313
2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 120703341
1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyridin-2-one
CID 86977859
(2-nitro-5-phenylphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 175211845
3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
CID 119833273
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone (CID 19527436) is 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone is Cc1c([N+](=O)[O-])cnn1CC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is FSVZLGFDEUMZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O3/c1-13-16(26(28)29)10-22-25(13)12-17(27)24-7-5-23(6-8-24)11-14-3-2-4-15(9-14)18(19,20)21/h2-4,9-10H,5-8,11-12H2,1H3.
What are the key properties of 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 411.38 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 19527436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).