ethyl 3-(5-cyclopropyl-3-nitropyrazol-1-yl)-4,4,4-trifluorobutanoate

C12H14F3N3O4 — CID 132586177

IUPACethyl 3-(5-cyclopropyl-3-nitropyrazol-1-yl)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(n1nc([N+](=O)[O-])cc1C1CC1)C(F)(F)F
InChIInChI=1S/C12H14F3N3O4/c1-2-22-11(19)6-9(12(13,14)15)17-8(7-3-4-7)5-10(16-17)18(20)21/h5,7,9H,2-4,6H2,1H3
InChIKeyUFNCBAWXUORGLQ-UHFFFAOYSA-N
MW321.26 g/mol
LogP2.73
Rot. Bonds6

About ethyl 3-(5-cyclopropyl-3-nitropyrazol-1-yl)-4,4,4-trifluorobutanoate

ethyl 3-(5-cyclopropyl-3-nitropyrazol-1-yl)-4,4,4-trifluorobutanoate (PubChem CID 132586177) has the molecular formula C12H14F3N3O4 and a molecular weight of 321.26 g/mol. Its IUPAC name is ethyl 3-(5-cyclopropyl-3-nitropyrazol-1-yl)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 3-(5-cyclopropyl-3-nitropyrazol-1-yl)-4,4,4-trifluorobutanoate
PubChem CID132586177
Molecular FormulaC12H14F3N3O4
Molecular Weight321.26 g/mol
Exact Mass321.09
IUPAC Nameethyl 3-(5-cyclopropyl-3-nitropyrazol-1-yl)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(n1nc([N+](=O)[O-])cc1C1CC1)C(F)(F)F
InChIInChI=1S/C12H14F3N3O4/c1-2-22-11(19)6-9(12(13,14)15)17-8(7-3-4-7)5-10(16-17)18(20)21/h5,7,9H,2-4,6H2,1H3
InChIKeyUFNCBAWXUORGLQ-UHFFFAOYSA-N
XLogP2.73
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 52.73
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 3-(5-cyclopropyl-3-nitropyrazol-1-yl)-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 3-(5-cyclopropyl-3-nitropyrazol-1-yl)-4,4,4-trifluorobutanoate (CID 132586177) is ethyl 3-(5-cyclopropyl-3-nitropyrazol-1-yl)-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 3-(5-cyclopropyl-3-nitropyrazol-1-yl)-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 3-(5-cyclopropyl-3-nitropyrazol-1-yl)-4,4,4-trifluorobutanoate is CCOC(=O)CC(n1nc([N+](=O)[O-])cc1C1CC1)C(F)(F)F.
What is the InChIKey of ethyl 3-(5-cyclopropyl-3-nitropyrazol-1-yl)-4,4,4-trifluorobutanoate?
The InChIKey is UFNCBAWXUORGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O4/c1-2-22-11(19)6-9(12(13,14)15)17-8(7-3-4-7)5-10(16-17)18(20)21/h5,7,9H,2-4,6H2,1H3.
What are the key properties of ethyl 3-(5-cyclopropyl-3-nitropyrazol-1-yl)-4,4,4-trifluorobutanoate?
ethyl 3-(5-cyclopropyl-3-nitropyrazol-1-yl)-4,4,4-trifluorobutanoate has a molecular weight of 321.26 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-cyclopropyl-3-nitropyrazol-1-yl)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 132586177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).