6-methyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine

C14H11F3N4O2 — CID 90899619

IUPAC6-methyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILESCC1=Nc2[nH]ncc2C(c2ccccc2C(F)(F)F)C1[N+](=O)[O-]
InChIInChI=1S/C14H11F3N4O2/c1-7-12(21(22)23)11(9-6-18-20-13(9)19-7)8-4-2-3-5-10(8)14(15,16)17/h2-6,11-12H,1H3,(H,18,20)
InChIKeyJJZXJDVUFIYRIO-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.31
Rot. Bonds2

About 6-methyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine

6-methyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine (PubChem CID 90899619) has the molecular formula C14H11F3N4O2 and a molecular weight of 324.26 g/mol. Its IUPAC name is 6-methyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name6-methyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
PubChem CID90899619
Molecular FormulaC14H11F3N4O2
Molecular Weight324.26 g/mol
Exact Mass324.08
IUPAC Name6-methyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILESCC1=Nc2[nH]ncc2C(c2ccccc2C(F)(F)F)C1[N+](=O)[O-]
InChIInChI=1S/C14H11F3N4O2/c1-7-12(21(22)23)11(9-6-18-20-13(9)19-7)8-4-2-3-5-10(8)14(15,16)17/h2-6,11-12H,1H3,(H,18,20)
InChIKeyJJZXJDVUFIYRIO-UHFFFAOYSA-N
XLogP3.31
TPSA84.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
The IUPAC name of 6-methyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine (CID 90899619) is 6-methyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 6-methyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
The canonical SMILES for 6-methyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine is CC1=Nc2[nH]ncc2C(c2ccccc2C(F)(F)F)C1[N+](=O)[O-].
What is the InChIKey of 6-methyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
The InChIKey is JJZXJDVUFIYRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O2/c1-7-12(21(22)23)11(9-6-18-20-13(9)19-7)8-4-2-3-5-10(8)14(15,16)17/h2-6,11-12H,1H3,(H,18,20).
What are the key properties of 6-methyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
6-methyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine has a molecular weight of 324.26 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 90899619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).