5-nitro-3-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-b]pyridine

C8H5F3N4O2 — CID 67089093

IUPAC5-nitro-3-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-b]pyridine
SMILESO=[N+]([O-])c1cnc2n[nH]c(CC(F)(F)F)c2c1
InChIInChI=1S/C8H5F3N4O2/c9-8(10,11)2-6-5-1-4(15(16)17)3-12-7(5)14-13-6/h1,3H,2H2,(H,12,13,14)
InChIKeyZQCXTXNBFRJQFV-UHFFFAOYSA-N
MW246.15 g/mol
LogP1.97
Rot. Bonds2

About 5-nitro-3-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-b]pyridine

5-nitro-3-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 67089093) has the molecular formula C8H5F3N4O2 and a molecular weight of 246.15 g/mol. Its IUPAC name is 5-nitro-3-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name5-nitro-3-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-b]pyridine
PubChem CID67089093
Molecular FormulaC8H5F3N4O2
Molecular Weight246.15 g/mol
Exact Mass246.04
IUPAC Name5-nitro-3-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-b]pyridine
SMILESO=[N+]([O-])c1cnc2n[nH]c(CC(F)(F)F)c2c1
InChIInChI=1S/C8H5F3N4O2/c9-8(10,11)2-6-5-1-4(15(16)17)3-12-7(5)14-13-6/h1,3H,2H2,(H,12,13,14)
InChIKeyZQCXTXNBFRJQFV-UHFFFAOYSA-N
XLogP1.97
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-nitro-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
CID 86207952
N,N-diethyl-5-nitro-1H-pyrazolo[5,4-b]pyridin-3-amine
CID 67088839
N,N-dimethyl-5-nitro-1H-pyrazolo[5,4-b]pyridin-3-amine
CID 58227806
6-nitro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 137302564
3-fluoro-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine
CID 161358659
3-bromo-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine
CID 53407765
5-nitro-2-(trifluoromethyl)pyridine-3-thiol
CID 130923500
2-methyl-5-nitropyrazolo[3,4-b]pyridin-3-amine
CID 171705544
2-(chloromethyl)-5-nitro-3-(trifluoromethyl)pyridine
CID 131500572
5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 61147355
2-bromo-5-nitro-3-(trifluoromethyl)pyridine
CID 53486350
2-N,4-N-dimethyl-3,6-dinitro-1,8-naphthyridine-2,4-diamine
CID 15448616

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 5-nitro-3-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-b]pyridine (CID 67089093) is 5-nitro-3-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 5-nitro-3-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 5-nitro-3-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-b]pyridine is O=[N+]([O-])c1cnc2n[nH]c(CC(F)(F)F)c2c1.
What is the InChIKey of 5-nitro-3-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is ZQCXTXNBFRJQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N4O2/c9-8(10,11)2-6-5-1-4(15(16)17)3-12-7(5)14-13-6/h1,3H,2H2,(H,12,13,14).
What are the key properties of 5-nitro-3-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-b]pyridine?
5-nitro-3-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 246.15 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 67089093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).