1,5-dimethyl-4-nitro-3-(trifluoromethyl)pyrazole

C6H6F3N3O2 — CID 50896711

IUPAC1,5-dimethyl-4-nitro-3-(trifluoromethyl)pyrazole
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1C
InChIInChI=1S/C6H6F3N3O2/c1-3-4(12(13)14)5(6(7,8)9)10-11(3)2/h1-2H3
InChIKeyICXFUWUMWQEJFG-UHFFFAOYSA-N
MW209.13 g/mol
LogP1.66
Rot. Bonds1

About 1,5-dimethyl-4-nitro-3-(trifluoromethyl)pyrazole

1,5-dimethyl-4-nitro-3-(trifluoromethyl)pyrazole (PubChem CID 50896711) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 1,5-dimethyl-4-nitro-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1,5-dimethyl-4-nitro-3-(trifluoromethyl)pyrazole
PubChem CID50896711
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name1,5-dimethyl-4-nitro-3-(trifluoromethyl)pyrazole
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1C
InChIInChI=1S/C6H6F3N3O2/c1-3-4(12(13)14)5(6(7,8)9)10-11(3)2/h1-2H3
InChIKeyICXFUWUMWQEJFG-UHFFFAOYSA-N
XLogP1.66
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 51.66
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
1-(Difluoromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
CID 2060833
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

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-nitro-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1,5-dimethyl-4-nitro-3-(trifluoromethyl)pyrazole (CID 50896711) is 1,5-dimethyl-4-nitro-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1,5-dimethyl-4-nitro-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1,5-dimethyl-4-nitro-3-(trifluoromethyl)pyrazole is Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1C.
What is the InChIKey of 1,5-dimethyl-4-nitro-3-(trifluoromethyl)pyrazole?
The InChIKey is ICXFUWUMWQEJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c1-3-4(12(13)14)5(6(7,8)9)10-11(3)2/h1-2H3.
What are the key properties of 1,5-dimethyl-4-nitro-3-(trifluoromethyl)pyrazole?
1,5-dimethyl-4-nitro-3-(trifluoromethyl)pyrazole has a molecular weight of 209.13 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-nitro-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 50896711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).