1-(difluoromethyl)-5-nitropyrazole

C4H3F2N3O2 — CID 138392238

IUPAC1-(difluoromethyl)-5-nitropyrazole
SMILESO=[N+]([O-])c1ccnn1C(F)F
InChIInChI=1S/C4H3F2N3O2/c5-4(6)8-3(9(10)11)1-2-7-8/h1-2,4H
InChIKeyIUKCVBPKFSTNKN-UHFFFAOYSA-N
MW163.08 g/mol
LogP1.19
Rot. Bonds2

About 1-(difluoromethyl)-5-nitropyrazole

1-(difluoromethyl)-5-nitropyrazole (PubChem CID 138392238) has the molecular formula C4H3F2N3O2 and a molecular weight of 163.08 g/mol. Its IUPAC name is 1-(difluoromethyl)-5-nitropyrazole.

Molecular Properties

Compound Name1-(difluoromethyl)-5-nitropyrazole
PubChem CID138392238
Molecular FormulaC4H3F2N3O2
Molecular Weight163.08 g/mol
Exact Mass163.02
IUPAC Name1-(difluoromethyl)-5-nitropyrazole
SMILESO=[N+]([O-])c1ccnn1C(F)F
InChIInChI=1S/C4H3F2N3O2/c5-4(6)8-3(9(10)11)1-2-7-8/h1-2,4H
InChIKeyIUKCVBPKFSTNKN-UHFFFAOYSA-N
XLogP1.19
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.08
LogP ≤ 51.19
H-Bond Donors ≤ 50
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

1-Methyl-3-nitropyrazole
CID 143144
1-Methyl-5-nitropyrazole
CID 143145
3-nitro-1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]-1H-pyrazole
CID 145874392
3-nitro-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 17024795
1-(2-bromoethyl)-3-nitro-1H-pyrazole
CID 50987300
1-(difluoromethyl)-3-nitro-1H-pyrazole
CID 7017244
1-Isopropyl-3-nitro-1H-pyrazole
CID 19576680
5-Nitro-1-(3,3,3-trifluoropropyl)pyrazole
CID 50896570
4-bromo-1-(difluoromethyl)-3-nitro-1H-pyrazole
CID 61175677
1-(5,5-difluoro-hexyl)-3-nitro-1H-pyrazole
CID 66929022
1-(2-fluoroethyl)-3-nitro-1H-pyrazole
CID 86207913
1-(2-Fluoroethyl)-5-nitro-1H-pyrazole
CID 90485996

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-5-nitropyrazole?
The IUPAC name of 1-(difluoromethyl)-5-nitropyrazole (CID 138392238) is 1-(difluoromethyl)-5-nitropyrazole.
What is the SMILES notation for 1-(difluoromethyl)-5-nitropyrazole?
The canonical SMILES for 1-(difluoromethyl)-5-nitropyrazole is O=[N+]([O-])c1ccnn1C(F)F.
What is the InChIKey of 1-(difluoromethyl)-5-nitropyrazole?
The InChIKey is IUKCVBPKFSTNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F2N3O2/c5-4(6)8-3(9(10)11)1-2-7-8/h1-2,4H.
What are the key properties of 1-(difluoromethyl)-5-nitropyrazole?
1-(difluoromethyl)-5-nitropyrazole has a molecular weight of 163.08 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-5-nitropyrazole is sourced from PubChem (CID 138392238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).