3-nitro-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]imidazo[1,2-b]pyridazine

C15H14F3N7O2 — CID 133450922

IUPAC3-nitro-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]imidazo[1,2-b]pyridazine
SMILESO=[N+]([O-])c1cnc2ccc(N3CCCC(n4ccc(C(F)(F)F)n4)C3)nn12
InChIInChI=1S/C15H14F3N7O2/c16-15(17,18)11-5-7-23(20-11)10-2-1-6-22(9-10)13-4-3-12-19-8-14(25(26)27)24(12)21-13/h3-5,7-8,10H,1-2,6,9H2
InChIKeyDQVXQUFHDBMHOJ-UHFFFAOYSA-N
MW381.32 g/mol
LogP2.69
Rot. Bonds3

About 3-nitro-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]imidazo[1,2-b]pyridazine

3-nitro-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]imidazo[1,2-b]pyridazine (PubChem CID 133450922) has the molecular formula C15H14F3N7O2 and a molecular weight of 381.32 g/mol. Its IUPAC name is 3-nitro-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-nitro-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]imidazo[1,2-b]pyridazine
PubChem CID133450922
Molecular FormulaC15H14F3N7O2
Molecular Weight381.32 g/mol
Exact Mass381.12
IUPAC Name3-nitro-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]imidazo[1,2-b]pyridazine
SMILESO=[N+]([O-])c1cnc2ccc(N3CCCC(n4ccc(C(F)(F)F)n4)C3)nn12
InChIInChI=1S/C15H14F3N7O2/c16-15(17,18)11-5-7-23(20-11)10-2-1-6-22(9-10)13-4-3-12-19-8-14(25(26)27)24(12)21-13/h3-5,7-8,10H,1-2,6,9H2
InChIKeyDQVXQUFHDBMHOJ-UHFFFAOYSA-N
XLogP2.69
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-bromo-5-nitro-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyridine
CID 133450840
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
6-(5-azaspiro[2.5]octan-5-yl)-3-nitroimidazo[1,2-b]pyridazine
CID 133480952
4-chloro-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-2-amine
CID 133450762
3-nitro-6-(3-pyridin-4-yloxypyrrolidin-1-yl)imidazo[1,2-b]pyridazine
CID 133420016
3-nitro-6-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
CID 133421452
methyl 2-chloro-5-nitro-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]benzoate
CID 133450812
1-chloro-3-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]isoquinoline
CID 133450902
N-(2,4-dimethoxyphenyl)-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine
CID 133450786
2-methyl-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline
CID 133450748
3-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 133462505

Frequently Asked Questions

What is the IUPAC name of 3-nitro-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]imidazo[1,2-b]pyridazine?
The IUPAC name of 3-nitro-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]imidazo[1,2-b]pyridazine (CID 133450922) is 3-nitro-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]imidazo[1,2-b]pyridazine.
What is the SMILES notation for 3-nitro-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]imidazo[1,2-b]pyridazine?
The canonical SMILES for 3-nitro-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]imidazo[1,2-b]pyridazine is O=[N+]([O-])c1cnc2ccc(N3CCCC(n4ccc(C(F)(F)F)n4)C3)nn12.
What is the InChIKey of 3-nitro-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]imidazo[1,2-b]pyridazine?
The InChIKey is DQVXQUFHDBMHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N7O2/c16-15(17,18)11-5-7-23(20-11)10-2-1-6-22(9-10)13-4-3-12-19-8-14(25(26)27)24(12)21-13/h3-5,7-8,10H,1-2,6,9H2.
What are the key properties of 3-nitro-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]imidazo[1,2-b]pyridazine?
3-nitro-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]imidazo[1,2-b]pyridazine has a molecular weight of 381.32 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 133450922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).