1-ethyl-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole

C7H8F3N3O2 — CID 19080772

IUPAC1-ethyl-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole
SMILESCCn1nc(C(F)(F)F)c([N+](=O)[O-])c1C
InChIInChI=1S/C7H8F3N3O2/c1-3-12-4(2)5(13(14)15)6(11-12)7(8,9)10/h3H2,1-2H3
InChIKeyUPVXBZGWPVPTJB-UHFFFAOYSA-N
MW223.15 g/mol
LogP2.14
Rot. Bonds2

About 1-ethyl-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole

1-ethyl-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole (PubChem CID 19080772) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is 1-ethyl-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-ethyl-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole
PubChem CID19080772
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Name1-ethyl-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole
SMILESCCn1nc(C(F)(F)F)c([N+](=O)[O-])c1C
InChIInChI=1S/C7H8F3N3O2/c1-3-12-4(2)5(13(14)15)6(11-12)7(8,9)10/h3H2,1-2H3
InChIKeyUPVXBZGWPVPTJB-UHFFFAOYSA-N
XLogP2.14
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 52.14
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
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
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
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
3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-amine hydrochloride
CID 90484320
1-(Difluoromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
CID 2060833

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-ethyl-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole (CID 19080772) is 1-ethyl-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-ethyl-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-ethyl-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole is CCn1nc(C(F)(F)F)c([N+](=O)[O-])c1C.
What is the InChIKey of 1-ethyl-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole?
The InChIKey is UPVXBZGWPVPTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c1-3-12-4(2)5(13(14)15)6(11-12)7(8,9)10/h3H2,1-2H3.
What are the key properties of 1-ethyl-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole?
1-ethyl-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole has a molecular weight of 223.15 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 19080772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).