1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine

C14H17F3N6O2 — CID 133450828

IUPAC1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine
SMILESCc1nn(C)c(N2CCCC(n3ccc(C(F)(F)F)n3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C14H17F3N6O2/c1-9-12(23(24)25)13(20(2)18-9)21-6-3-4-10(8-21)22-7-5-11(19-22)14(15,16)17/h5,7,10H,3-4,6,8H2,1-2H3
InChIKeyRPXVAZPGDQBTEZ-UHFFFAOYSA-N
MW358.32 g/mol
LogP2.69
Rot. Bonds3

About 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine

1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine (PubChem CID 133450828) has the molecular formula C14H17F3N6O2 and a molecular weight of 358.32 g/mol. Its IUPAC name is 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine.

Molecular Properties

Compound Name1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine
PubChem CID133450828
Molecular FormulaC14H17F3N6O2
Molecular Weight358.32 g/mol
Exact Mass358.14
IUPAC Name1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine
SMILESCc1nn(C)c(N2CCCC(n3ccc(C(F)(F)F)n3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C14H17F3N6O2/c1-9-12(23(24)25)13(20(2)18-9)21-6-3-4-10(8-21)22-7-5-11(19-22)14(15,16)17/h5,7,10H,3-4,6,8H2,1-2H3
InChIKeyRPXVAZPGDQBTEZ-UHFFFAOYSA-N
XLogP2.69
TPSA82.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-fluoro-5-methoxy-4-nitrophenyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine
CID 133450947
3-bromo-5-nitro-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyridine
CID 133450840
methyl 2-chloro-5-nitro-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]benzoate
CID 133450812
1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane
CID 47213588
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(2-methylpyrrolidin-1-yl)piperidine
CID 133396201
2-methyl-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline
CID 133450748
N-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-3-yl]methyl]propan-2-amine
CID 63241635
N-[2-[(3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethyl]propan-2-amine
CID 99838934
5-methyl-2-(trifluoromethyl)-7-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 133450935
2,4-dimethyl-5-[[(3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-1,3-thiazole
CID 124616399
(2S)-4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-methyl-1-methylsulfonylpiperazine
CID 136580781

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine?
The IUPAC name of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine (CID 133450828) is 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine.
What is the SMILES notation for 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine?
The canonical SMILES for 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine is Cc1nn(C)c(N2CCCC(n3ccc(C(F)(F)F)n3)C2)c1[N+](=O)[O-].
What is the InChIKey of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine?
The InChIKey is RPXVAZPGDQBTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6O2/c1-9-12(23(24)25)13(20(2)18-9)21-6-3-4-10(8-21)22-7-5-11(19-22)14(15,16)17/h5,7,10H,3-4,6,8H2,1-2H3.
What are the key properties of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine?
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine has a molecular weight of 358.32 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine is sourced from PubChem (CID 133450828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).