ethyl 4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate

C9H10F3N3O4 — CID 70096746

IUPACethyl 4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c([N+](=O)[O-])cnn1CCC(F)(F)F
InChIInChI=1S/C9H10F3N3O4/c1-2-19-8(16)7-6(15(17)18)5-13-14(7)4-3-9(10,11)12/h5H,2-4H2,1H3
InChIKeyHWUNBQMUDYRSHY-UHFFFAOYSA-N
MW281.19 g/mol
LogP1.92
Rot. Bonds5

About ethyl 4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate

ethyl 4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate (PubChem CID 70096746) has the molecular formula C9H10F3N3O4 and a molecular weight of 281.19 g/mol. Its IUPAC name is ethyl 4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate
PubChem CID70096746
Molecular FormulaC9H10F3N3O4
Molecular Weight281.19 g/mol
Exact Mass281.06
IUPAC Nameethyl 4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c([N+](=O)[O-])cnn1CCC(F)(F)F
InChIInChI=1S/C9H10F3N3O4/c1-2-19-8(16)7-6(15(17)18)5-13-14(7)4-3-9(10,11)12/h5H,2-4H2,1H3
InChIKeyHWUNBQMUDYRSHY-UHFFFAOYSA-N
XLogP1.92
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate (CID 70096746) is ethyl 4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate is CCOC(=O)c1c([N+](=O)[O-])cnn1CCC(F)(F)F.
What is the InChIKey of ethyl 4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate?
The InChIKey is HWUNBQMUDYRSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O4/c1-2-19-8(16)7-6(15(17)18)5-13-14(7)4-3-9(10,11)12/h5H,2-4H2,1H3.
What are the key properties of ethyl 4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate?
ethyl 4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate has a molecular weight of 281.19 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate is sourced from PubChem (CID 70096746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).