1-(difluoromethyl)-3-methyl-4-nitropyrazole

C5H5F2N3O2 — CID 50896641

IUPAC1-(difluoromethyl)-3-methyl-4-nitropyrazole
SMILESCc1nn(C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C5H5F2N3O2/c1-3-4(10(11)12)2-9(8-3)5(6)7/h2,5H,1H3
InChIKeyXRGJNGZHYWMYPQ-UHFFFAOYSA-N
MW177.11 g/mol
LogP1.49
Rot. Bonds2

About 1-(difluoromethyl)-3-methyl-4-nitropyrazole

1-(difluoromethyl)-3-methyl-4-nitropyrazole (PubChem CID 50896641) has the molecular formula C5H5F2N3O2 and a molecular weight of 177.11 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-methyl-4-nitropyrazole.

Molecular Properties

Compound Name1-(difluoromethyl)-3-methyl-4-nitropyrazole
PubChem CID50896641
Molecular FormulaC5H5F2N3O2
Molecular Weight177.11 g/mol
Exact Mass177.03
IUPAC Name1-(difluoromethyl)-3-methyl-4-nitropyrazole
SMILESCc1nn(C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C5H5F2N3O2/c1-3-4(10(11)12)2-9(8-3)5(6)7/h2,5H,1H3
InChIKeyXRGJNGZHYWMYPQ-UHFFFAOYSA-N
XLogP1.49
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.11
LogP ≤ 51.49
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

1,3-Dimethyl-4-nitro-1H-pyrazole
CID 702892
1-(difluoromethyl)-4-nitro-1H-pyrazole
CID 7017245
3-(chloromethyl)-1-methyl-4-nitro-1H-pyrazole
CID 137944970
1,5-Dimethyl-4-nitro-1H-pyrazole
CID 544647
1-Methyl-3-(trifluoromethyl)-1H-pyrazol-4-amine
CID 19620734
1-Methyl-4-nitro-1H-pyrazole-3-carbonitrile
CID 535951
1-methyl-4-nitro-1H-pyrazole-5-carbonitrile
CID 1548563
1-(1-methyl-4-nitro-1H-pyrazol-3-yl)methanamine hydrochloride
CID 154869173
1-(2,2-difluoroethyl)-4-nitro-1H-pyrazole
CID 19614647
4-nitro-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 19618250
1-Methyl-2-oxido-3-(trifluoromethyl)pyrazol-2-ium
CID 22667583
1-(2,2-difluoroethyl)-3-methyl-4-nitro-1H-pyrazole
CID 50896503

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3-methyl-4-nitropyrazole?
The IUPAC name of 1-(difluoromethyl)-3-methyl-4-nitropyrazole (CID 50896641) is 1-(difluoromethyl)-3-methyl-4-nitropyrazole.
What is the SMILES notation for 1-(difluoromethyl)-3-methyl-4-nitropyrazole?
The canonical SMILES for 1-(difluoromethyl)-3-methyl-4-nitropyrazole is Cc1nn(C(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(difluoromethyl)-3-methyl-4-nitropyrazole?
The InChIKey is XRGJNGZHYWMYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2N3O2/c1-3-4(10(11)12)2-9(8-3)5(6)7/h2,5H,1H3.
What are the key properties of 1-(difluoromethyl)-3-methyl-4-nitropyrazole?
1-(difluoromethyl)-3-methyl-4-nitropyrazole has a molecular weight of 177.11 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-methyl-4-nitropyrazole is sourced from PubChem (CID 50896641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).