3-[3,3-difluoro-1-(4-nitropyrazol-1-yl)propyl]-2-methoxypyridine

C12H12F2N4O3 — CID 168935812

IUPAC3-[3,3-difluoro-1-(4-nitropyrazol-1-yl)propyl]-2-methoxypyridine
SMILESCOc1ncccc1C(CC(F)F)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H12F2N4O3/c1-21-12-9(3-2-4-15-12)10(5-11(13)14)17-7-8(6-16-17)18(19)20/h2-4,6-7,10-11H,5H2,1H3
InChIKeyKKSSJHKJSNJJTM-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.44
Rot. Bonds6

About 3-[3,3-difluoro-1-(4-nitropyrazol-1-yl)propyl]-2-methoxypyridine

3-[3,3-difluoro-1-(4-nitropyrazol-1-yl)propyl]-2-methoxypyridine (PubChem CID 168935812) has the molecular formula C12H12F2N4O3 and a molecular weight of 298.25 g/mol. Its IUPAC name is 3-[3,3-difluoro-1-(4-nitropyrazol-1-yl)propyl]-2-methoxypyridine.

Molecular Properties

Compound Name3-[3,3-difluoro-1-(4-nitropyrazol-1-yl)propyl]-2-methoxypyridine
PubChem CID168935812
Molecular FormulaC12H12F2N4O3
Molecular Weight298.25 g/mol
Exact Mass298.09
IUPAC Name3-[3,3-difluoro-1-(4-nitropyrazol-1-yl)propyl]-2-methoxypyridine
SMILESCOc1ncccc1C(CC(F)F)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H12F2N4O3/c1-21-12-9(3-2-4-15-12)10(5-11(13)14)17-7-8(6-16-17)18(19)20/h2-4,6-7,10-11H,5H2,1H3
InChIKeyKKSSJHKJSNJJTM-UHFFFAOYSA-N
XLogP2.44
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of 3-[3,3-difluoro-1-(4-nitropyrazol-1-yl)propyl]-2-methoxypyridine?
The IUPAC name of 3-[3,3-difluoro-1-(4-nitropyrazol-1-yl)propyl]-2-methoxypyridine (CID 168935812) is 3-[3,3-difluoro-1-(4-nitropyrazol-1-yl)propyl]-2-methoxypyridine.
What is the SMILES notation for 3-[3,3-difluoro-1-(4-nitropyrazol-1-yl)propyl]-2-methoxypyridine?
The canonical SMILES for 3-[3,3-difluoro-1-(4-nitropyrazol-1-yl)propyl]-2-methoxypyridine is COc1ncccc1C(CC(F)F)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 3-[3,3-difluoro-1-(4-nitropyrazol-1-yl)propyl]-2-methoxypyridine?
The InChIKey is KKSSJHKJSNJJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O3/c1-21-12-9(3-2-4-15-12)10(5-11(13)14)17-7-8(6-16-17)18(19)20/h2-4,6-7,10-11H,5H2,1H3.
What are the key properties of 3-[3,3-difluoro-1-(4-nitropyrazol-1-yl)propyl]-2-methoxypyridine?
3-[3,3-difluoro-1-(4-nitropyrazol-1-yl)propyl]-2-methoxypyridine has a molecular weight of 298.25 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-difluoro-1-(4-nitropyrazol-1-yl)propyl]-2-methoxypyridine is sourced from PubChem (CID 168935812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).