3-(difluoromethyl)-5-nitro-1H-pyrazole

C4H3F2N3O2 — CID 174988312

IUPAC3-(difluoromethyl)-5-nitro-1H-pyrazole
SMILESO=[N+]([O-])c1cc(C(F)F)n[nH]1
InChIInChI=1S/C4H3F2N3O2/c5-4(6)2-1-3(8-7-2)9(10)11/h1,4H,(H,7,8)
InChIKeyMFUVBQWWTZLYIY-UHFFFAOYSA-N
MW163.08 g/mol
LogP1.26
Rot. Bonds2

About 3-(difluoromethyl)-5-nitro-1H-pyrazole

3-(difluoromethyl)-5-nitro-1H-pyrazole (PubChem CID 174988312) has the molecular formula C4H3F2N3O2 and a molecular weight of 163.08 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-nitro-1H-pyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-5-nitro-1H-pyrazole
PubChem CID174988312
Molecular FormulaC4H3F2N3O2
Molecular Weight163.08 g/mol
Exact Mass163.02
IUPAC Name3-(difluoromethyl)-5-nitro-1H-pyrazole
SMILESO=[N+]([O-])c1cc(C(F)F)n[nH]1
InChIInChI=1S/C4H3F2N3O2/c5-4(6)2-1-3(8-7-2)9(10)11/h1,4H,(H,7,8)
InChIKeyMFUVBQWWTZLYIY-UHFFFAOYSA-N
XLogP1.26
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.08
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(difluoromethyl)-5-nitro-1H-pyrazole?
The IUPAC name of 3-(difluoromethyl)-5-nitro-1H-pyrazole (CID 174988312) is 3-(difluoromethyl)-5-nitro-1H-pyrazole.
What is the SMILES notation for 3-(difluoromethyl)-5-nitro-1H-pyrazole?
The canonical SMILES for 3-(difluoromethyl)-5-nitro-1H-pyrazole is O=[N+]([O-])c1cc(C(F)F)n[nH]1.
What is the InChIKey of 3-(difluoromethyl)-5-nitro-1H-pyrazole?
The InChIKey is MFUVBQWWTZLYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F2N3O2/c5-4(6)2-1-3(8-7-2)9(10)11/h1,4H,(H,7,8).
What are the key properties of 3-(difluoromethyl)-5-nitro-1H-pyrazole?
3-(difluoromethyl)-5-nitro-1H-pyrazole has a molecular weight of 163.08 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-nitro-1H-pyrazole is sourced from PubChem (CID 174988312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).