3-bromo-5-nitro-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyridine

C14H13BrF3N5O2 — CID 133450840

IUPAC3-bromo-5-nitro-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyridine
SMILESO=[N+]([O-])c1cnc(N2CCCC(n3ccc(C(F)(F)F)n3)C2)c(Br)c1
InChIInChI=1S/C14H13BrF3N5O2/c15-11-6-10(23(24)25)7-19-13(11)21-4-1-2-9(8-21)22-5-3-12(20-22)14(16,17)18/h3,5-7,9H,1-2,4,8H2
InChIKeyOTSDWNABRFPYBJ-UHFFFAOYSA-N
MW420.19 g/mol
LogP3.81
Rot. Bonds3

About 3-bromo-5-nitro-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyridine

3-bromo-5-nitro-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyridine (PubChem CID 133450840) has the molecular formula C14H13BrF3N5O2 and a molecular weight of 420.19 g/mol. Its IUPAC name is 3-bromo-5-nitro-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyridine.

Molecular Properties

Compound Name3-bromo-5-nitro-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyridine
PubChem CID133450840
Molecular FormulaC14H13BrF3N5O2
Molecular Weight420.19 g/mol
Exact Mass419.02
IUPAC Name3-bromo-5-nitro-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyridine
SMILESO=[N+]([O-])c1cnc(N2CCCC(n3ccc(C(F)(F)F)n3)C2)c(Br)c1
InChIInChI=1S/C14H13BrF3N5O2/c15-11-6-10(23(24)25)7-19-13(11)21-4-1-2-9(8-21)22-5-3-12(20-22)14(16,17)18/h3,5-7,9H,1-2,4,8H2
InChIKeyOTSDWNABRFPYBJ-UHFFFAOYSA-N
XLogP3.81
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.19
LogP ≤ 53.81
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

3-nitro-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]imidazo[1,2-b]pyridazine
CID 133450922
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine
CID 133450828
1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine
CID 133450947
1-(3-bromo-5-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine
CID 133363138
1-(3-bromo-5-nitro-2-pyridinyl)piperidin-4-ol
CID 79523536
3-bromo-2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-5-nitropyridine
CID 133395997
methyl 2-chloro-5-nitro-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]benzoate
CID 133450812
5-(3-bromo-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 79523358
4-chloro-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-2-amine
CID 133450762
(2R)-1-(3-bromo-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120965048
1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine
CID 79535406
(3S,5R)-1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine
CID 126816100

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitro-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyridine?
The IUPAC name of 3-bromo-5-nitro-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyridine (CID 133450840) is 3-bromo-5-nitro-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyridine.
What is the SMILES notation for 3-bromo-5-nitro-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyridine?
The canonical SMILES for 3-bromo-5-nitro-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyridine is O=[N+]([O-])c1cnc(N2CCCC(n3ccc(C(F)(F)F)n3)C2)c(Br)c1.
What is the InChIKey of 3-bromo-5-nitro-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyridine?
The InChIKey is OTSDWNABRFPYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3N5O2/c15-11-6-10(23(24)25)7-19-13(11)21-4-1-2-9(8-21)22-5-3-12(20-22)14(16,17)18/h3,5-7,9H,1-2,4,8H2.
What are the key properties of 3-bromo-5-nitro-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyridine?
3-bromo-5-nitro-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyridine has a molecular weight of 420.19 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitro-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyridine is sourced from PubChem (CID 133450840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).