3,5-bis(difluoromethyl)-4-nitro-1H-pyrazole

C5H3F4N3O2 — CID 53396771

IUPAC3,5-bis(difluoromethyl)-4-nitro-1H-pyrazole
SMILESO=[N+]([O-])c1c(C(F)F)n[nH]c1C(F)F
InChIInChI=1S/C5H3F4N3O2/c6-4(7)1-3(12(13)14)2(5(8)9)11-10-1/h4-5H,(H,10,11)
InChIKeyOVBVROPTVDHBPQ-UHFFFAOYSA-N
MW213.09 g/mol
LogP2.19
Rot. Bonds3

About 3,5-bis(difluoromethyl)-4-nitro-1H-pyrazole

3,5-bis(difluoromethyl)-4-nitro-1H-pyrazole (PubChem CID 53396771) has the molecular formula C5H3F4N3O2 and a molecular weight of 213.09 g/mol. Its IUPAC name is 3,5-bis(difluoromethyl)-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name3,5-bis(difluoromethyl)-4-nitro-1H-pyrazole
PubChem CID53396771
Molecular FormulaC5H3F4N3O2
Molecular Weight213.09 g/mol
Exact Mass213.02
IUPAC Name3,5-bis(difluoromethyl)-4-nitro-1H-pyrazole
SMILESO=[N+]([O-])c1c(C(F)F)n[nH]c1C(F)F
InChIInChI=1S/C5H3F4N3O2/c6-4(7)1-3(12(13)14)2(5(8)9)11-10-1/h4-5H,(H,10,11)
InChIKeyOVBVROPTVDHBPQ-UHFFFAOYSA-N
XLogP2.19
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.09
LogP ≤ 52.19
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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Related Compounds

2-(difluoromethyl)-3-methyl-4-nitro-5-(trifluoromethyl)pyridine
CID 118809015
5-chloro-2-(difluoromethyl)-3-iodo-4-nitropyridine
CID 130073070
5-bromo-2-(difluoromethyl)-3-methyl-4-nitropyridine
CID 130069132
5-chloro-6-(difluoromethyl)-4-nitropyridin-3-ol
CID 130072355
2-(difluoromethyl)-5-hydroxy-3-nitro-1H-pyridin-4-one
CID 118814916
2-(difluoromethyl)-6-iodo-3-nitro-1H-pyridin-4-one
CID 118803464
4-chloro-6-(difluoromethyl)-5-nitropyridine-2-carbonyl chloride
CID 118833974
2-(5-methyl-4-nitro-1H-pyrazol-3-yl)propanedioic acid
CID 67556897
4-chloro-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid
CID 118800128
6-bromo-2-(difluoromethyl)-3-nitropyridin-4-amine
CID 118833688
6-bromo-2-(difluoromethyl)-4-methyl-3-nitropyridine
CID 130069110
6-(difluoromethyl)-5-iodo-4-nitropyridine-3-sulfonyl chloride
CID 118815364

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(difluoromethyl)-4-nitro-1H-pyrazole?
The IUPAC name of 3,5-bis(difluoromethyl)-4-nitro-1H-pyrazole (CID 53396771) is 3,5-bis(difluoromethyl)-4-nitro-1H-pyrazole.
What is the SMILES notation for 3,5-bis(difluoromethyl)-4-nitro-1H-pyrazole?
The canonical SMILES for 3,5-bis(difluoromethyl)-4-nitro-1H-pyrazole is O=[N+]([O-])c1c(C(F)F)n[nH]c1C(F)F.
What is the InChIKey of 3,5-bis(difluoromethyl)-4-nitro-1H-pyrazole?
The InChIKey is OVBVROPTVDHBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F4N3O2/c6-4(7)1-3(12(13)14)2(5(8)9)11-10-1/h4-5H,(H,10,11).
What are the key properties of 3,5-bis(difluoromethyl)-4-nitro-1H-pyrazole?
3,5-bis(difluoromethyl)-4-nitro-1H-pyrazole has a molecular weight of 213.09 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(difluoromethyl)-4-nitro-1H-pyrazole is sourced from PubChem (CID 53396771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).