1-(difluoromethyl)-3,5-dimethyl-4-nitropyrazole

C6H7F2N3O2 — CID 2060833

IUPAC1-(difluoromethyl)-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(C(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C6H7F2N3O2/c1-3-5(11(12)13)4(2)10(9-3)6(7)8/h6H,1-2H3
InChIKeyBQOBUTUKAVDCAE-UHFFFAOYSA-N
MW191.14 g/mol
LogP1.80
Rot. Bonds2

About 1-(difluoromethyl)-3,5-dimethyl-4-nitropyrazole

1-(difluoromethyl)-3,5-dimethyl-4-nitropyrazole (PubChem CID 2060833) has the molecular formula C6H7F2N3O2 and a molecular weight of 191.14 g/mol. Its IUPAC name is 1-(difluoromethyl)-3,5-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name1-(difluoromethyl)-3,5-dimethyl-4-nitropyrazole
PubChem CID2060833
Molecular FormulaC6H7F2N3O2
Molecular Weight191.14 g/mol
Exact Mass191.05
IUPAC Name1-(difluoromethyl)-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(C(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C6H7F2N3O2/c1-3-5(11(12)13)4(2)10(9-3)6(7)8/h6H,1-2H3
InChIKeyBQOBUTUKAVDCAE-UHFFFAOYSA-N
XLogP1.80
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 51.80
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

1,3,5-Trimethyl-4-nitro-1H-pyrazole
CID 121019
1‐isopropyl‐3,5‐dimethyl‐4‐nitrosopyrazole (Substrate 9)
CID 2827603
2-(1,5-dimethyl-4-nitro-1H-pyrazol-3-yl)acetaldehyde oxime
CID 9583526
1,3-dimethyl-4-nitro-1H-pyrazole-5-carbonitrile
CID 96507
Cyanoimino-oxido-(1,3,5-trimethylpyrazol-4-yl)azanium
CID 54584834
1,3,5-Trimethyl-4-nitrosopyrazole
CID 15669009
[3-(difluoromethyl)-5-methyl-4-nitro-1H-pyrazol-1-yl]acetic acid
CID 1419117
N-[2-(1,5-dimethyl-4-nitropyrazol-3-yl)ethylidene]hydroxylamine
CID 2805423
1-Ethenyl-3,5-dimethyl-4-nitro-1H-pyrazole
CID 13498185
2-[5-Methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 4191954
1-Ethyl-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 19080772
1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-amine
CID 19585908

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3,5-dimethyl-4-nitropyrazole?
The IUPAC name of 1-(difluoromethyl)-3,5-dimethyl-4-nitropyrazole (CID 2060833) is 1-(difluoromethyl)-3,5-dimethyl-4-nitropyrazole.
What is the SMILES notation for 1-(difluoromethyl)-3,5-dimethyl-4-nitropyrazole?
The canonical SMILES for 1-(difluoromethyl)-3,5-dimethyl-4-nitropyrazole is Cc1nn(C(F)F)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(difluoromethyl)-3,5-dimethyl-4-nitropyrazole?
The InChIKey is BQOBUTUKAVDCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2N3O2/c1-3-5(11(12)13)4(2)10(9-3)6(7)8/h6H,1-2H3.
What are the key properties of 1-(difluoromethyl)-3,5-dimethyl-4-nitropyrazole?
1-(difluoromethyl)-3,5-dimethyl-4-nitropyrazole has a molecular weight of 191.14 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3,5-dimethyl-4-nitropyrazole is sourced from PubChem (CID 2060833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).