1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperazine

C9H12F3N5O2 — CID 86680080

IUPAC1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperazine
SMILESCn1ncc([N+](=O)[O-])c1N1CCNC(C(F)(F)F)C1
InChIInChI=1S/C9H12F3N5O2/c1-15-8(6(4-14-15)17(18)19)16-3-2-13-7(5-16)9(10,11)12/h4,7,13H,2-3,5H2,1H3
InChIKeyUEDDLILERRMJAA-UHFFFAOYSA-N
MW279.22 g/mol
LogP0.67
Rot. Bonds2

About 1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperazine

1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperazine (PubChem CID 86680080) has the molecular formula C9H12F3N5O2 and a molecular weight of 279.22 g/mol. Its IUPAC name is 1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperazine.

Molecular Properties

Compound Name1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperazine
PubChem CID86680080
Molecular FormulaC9H12F3N5O2
Molecular Weight279.22 g/mol
Exact Mass279.09
IUPAC Name1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperazine
SMILESCn1ncc([N+](=O)[O-])c1N1CCNC(C(F)(F)F)C1
InChIInChI=1S/C9H12F3N5O2/c1-15-8(6(4-14-15)17(18)19)16-3-2-13-7(5-16)9(10,11)12/h4,7,13H,2-3,5H2,1H3
InChIKeyUEDDLILERRMJAA-UHFFFAOYSA-N
XLogP0.67
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 50.67
H-Bond Donors ≤ 51
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

(4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane
CID 138974069
5-Methyl-3-nitro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 4275264
2,2,2-trifluoro-N-(2-methyl-4-nitropyrazol-3-yl)acetamide
CID 19990250
(S)-5-(3-fluoropyrrolidin-1-yl)-1-methyl-4-nitro-1H-pyrazole
CID 58464744
4-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58464755
(R)-5-(3-fluoropyrrolidin-1-yl)-1-methyl-4-nitro-1H-pyrazole
CID 58464854
4,4-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepane
CID 58464884
3,3-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58464978
3-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58464981
4,4-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58465091
5-(3-Fluoropyrrolidin-1-yl)-1-methyl-4-nitropyrazole
CID 67436661
2-[5-(3,3-Difluoropiperidin-1-yl)-4-nitropyrazol-1-yl]ethanol
CID 70801825

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperazine?
The IUPAC name of 1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperazine (CID 86680080) is 1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperazine.
What is the SMILES notation for 1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperazine?
The canonical SMILES for 1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperazine is Cn1ncc([N+](=O)[O-])c1N1CCNC(C(F)(F)F)C1.
What is the InChIKey of 1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperazine?
The InChIKey is UEDDLILERRMJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O2/c1-15-8(6(4-14-15)17(18)19)16-3-2-13-7(5-16)9(10,11)12/h4,7,13H,2-3,5H2,1H3.
What are the key properties of 1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperazine?
1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperazine has a molecular weight of 279.22 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperazine is sourced from PubChem (CID 86680080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).