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

C7H8F3N3O3 — CID 19080754

IUPAC1-ethyl-5-methoxy-4-nitro-3-(trifluoromethyl)pyrazole
SMILESCCn1nc(C(F)(F)F)c([N+](=O)[O-])c1OC
InChIInChI=1S/C7H8F3N3O3/c1-3-12-6(16-2)4(13(14)15)5(11-12)7(8,9)10/h3H2,1-2H3
InChIKeyLHIJRHFDAITNQO-UHFFFAOYSA-N
MW239.15 g/mol
LogP1.84
Rot. Bonds3

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

1-ethyl-5-methoxy-4-nitro-3-(trifluoromethyl)pyrazole (PubChem CID 19080754) has the molecular formula C7H8F3N3O3 and a molecular weight of 239.15 g/mol. Its IUPAC name is 1-ethyl-5-methoxy-4-nitro-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-ethyl-5-methoxy-4-nitro-3-(trifluoromethyl)pyrazole
PubChem CID19080754
Molecular FormulaC7H8F3N3O3
Molecular Weight239.15 g/mol
Exact Mass239.05
IUPAC Name1-ethyl-5-methoxy-4-nitro-3-(trifluoromethyl)pyrazole
SMILESCCn1nc(C(F)(F)F)c([N+](=O)[O-])c1OC
InChIInChI=1S/C7H8F3N3O3/c1-3-12-6(16-2)4(13(14)15)5(11-12)7(8,9)10/h3H2,1-2H3
InChIKeyLHIJRHFDAITNQO-UHFFFAOYSA-N
XLogP1.84
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-chloro-1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 66021181
1-ethyl-3-nitro-5-(trifluoromethyl)pyrazole
CID 25247795
1-methyl-4-nitro-5-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)pyrazole
CID 170591706
1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 97182144
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
2-[4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]acetonitrile
CID 118171214
1-ethyl-4-nitro-5-(trifluoromethyl)triazole
CID 69385620
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524316
2-[4-bromo-5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 178084541
[1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate
CID 90867102
5-(chloromethyl)-3-[[1-ethyl-5-methoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
CID 22934899
2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-phenylpropyl)acetamide
CID 19524283

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-methoxy-4-nitro-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-ethyl-5-methoxy-4-nitro-3-(trifluoromethyl)pyrazole (CID 19080754) is 1-ethyl-5-methoxy-4-nitro-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-ethyl-5-methoxy-4-nitro-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-ethyl-5-methoxy-4-nitro-3-(trifluoromethyl)pyrazole is CCn1nc(C(F)(F)F)c([N+](=O)[O-])c1OC.
What is the InChIKey of 1-ethyl-5-methoxy-4-nitro-3-(trifluoromethyl)pyrazole?
The InChIKey is LHIJRHFDAITNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O3/c1-3-12-6(16-2)4(13(14)15)5(11-12)7(8,9)10/h3H2,1-2H3.
What are the key properties of 1-ethyl-5-methoxy-4-nitro-3-(trifluoromethyl)pyrazole?
1-ethyl-5-methoxy-4-nitro-3-(trifluoromethyl)pyrazole has a molecular weight of 239.15 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-methoxy-4-nitro-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 19080754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).