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

C8H12FN3O2 — CID 3812546

IUPAC1-(3-fluoropropyl)-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(CCCF)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H12FN3O2/c1-6-8(12(13)14)7(2)11(10-6)5-3-4-9/h3-5H2,1-2H3
InChIKeyJXZLBDXVTWNJAG-UHFFFAOYSA-N
MW201.20 g/mol
LogP1.77
Rot. Bonds4

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

1-(3-fluoropropyl)-3,5-dimethyl-4-nitropyrazole (PubChem CID 3812546) has the molecular formula C8H12FN3O2 and a molecular weight of 201.20 g/mol. Its IUPAC name is 1-(3-fluoropropyl)-3,5-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name1-(3-fluoropropyl)-3,5-dimethyl-4-nitropyrazole
PubChem CID3812546
Molecular FormulaC8H12FN3O2
Molecular Weight201.20 g/mol
Exact Mass201.09
IUPAC Name1-(3-fluoropropyl)-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(CCCF)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H12FN3O2/c1-6-8(12(13)14)7(2)11(10-6)5-3-4-9/h3-5H2,1-2H3
InChIKeyJXZLBDXVTWNJAG-UHFFFAOYSA-N
XLogP1.77
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 51.77
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
3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanoic acid
CID 4137846
2-(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)acetaldehyde O-methyloxime
CID 9581625
1,3-dimethyl-4-nitro-1H-pyrazole-5-carbonitrile
CID 96507
2-(1,5-dimethyl-4-nitropyrazol-3-yl)-N,N-dimethylethenamine
CID 2805422
Cyanoimino-oxido-(1,3,5-trimethylpyrazol-4-yl)azanium
CID 54584834
(E)-2-(1,5-dimethyl-4-nitropyrazol-3-yl)-N,N-dimethylethenamine
CID 5713969
1,3,5-Trimethyl-4-nitrosopyrazole
CID 15669009
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide
CID 749620
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)ethane-1-sulfonyl fluoride
CID 16227084

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropropyl)-3,5-dimethyl-4-nitropyrazole?
The IUPAC name of 1-(3-fluoropropyl)-3,5-dimethyl-4-nitropyrazole (CID 3812546) is 1-(3-fluoropropyl)-3,5-dimethyl-4-nitropyrazole.
What is the SMILES notation for 1-(3-fluoropropyl)-3,5-dimethyl-4-nitropyrazole?
The canonical SMILES for 1-(3-fluoropropyl)-3,5-dimethyl-4-nitropyrazole is Cc1nn(CCCF)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-fluoropropyl)-3,5-dimethyl-4-nitropyrazole?
The InChIKey is JXZLBDXVTWNJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN3O2/c1-6-8(12(13)14)7(2)11(10-6)5-3-4-9/h3-5H2,1-2H3.
What are the key properties of 1-(3-fluoropropyl)-3,5-dimethyl-4-nitropyrazole?
1-(3-fluoropropyl)-3,5-dimethyl-4-nitropyrazole has a molecular weight of 201.20 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropyl)-3,5-dimethyl-4-nitropyrazole is sourced from PubChem (CID 3812546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).