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

C10H13F3N4O2 — CID 89456538

IUPAC1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperidine
SMILESCn1ncc([N+](=O)[O-])c1N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C10H13F3N4O2/c1-15-9(8(5-14-15)17(18)19)16-4-2-3-7(6-16)10(11,12)13/h5,7H,2-4,6H2,1H3
InChIKeyCTBPAPVKCRRDCZ-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.11
Rot. Bonds2

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

1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperidine (PubChem CID 89456538) has the molecular formula C10H13F3N4O2 and a molecular weight of 278.23 g/mol. Its IUPAC name is 1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperidine
PubChem CID89456538
Molecular FormulaC10H13F3N4O2
Molecular Weight278.23 g/mol
Exact Mass278.10
IUPAC Name1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperidine
SMILESCn1ncc([N+](=O)[O-])c1N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C10H13F3N4O2/c1-15-9(8(5-14-15)17(18)19)16-4-2-3-7(6-16)10(11,12)13/h5,7H,2-4,6H2,1H3
InChIKeyCTBPAPVKCRRDCZ-UHFFFAOYSA-N
XLogP2.11
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
(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
3,3-difluoro-1-(4-nitro-1-(2-((trimethylsilyl)methoxy)ethyl)-1H-pyrazol-5-yl)piperidine
CID 66851465
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)piperidine?
The IUPAC name of 1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperidine (CID 89456538) is 1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperidine?
The canonical SMILES for 1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperidine is Cn1ncc([N+](=O)[O-])c1N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperidine?
The InChIKey is CTBPAPVKCRRDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O2/c1-15-9(8(5-14-15)17(18)19)16-4-2-3-7(6-16)10(11,12)13/h5,7H,2-4,6H2,1H3.
What are the key properties of 1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperidine?
1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperidine has a molecular weight of 278.23 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-4-nitropyrazol-5-yl)-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 89456538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).