ethyl (3R,5R)-5-(3-nitro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole-5-carboxylate

C13H11F5N4O4 — CID 122214528

IUPACethyl (3R,5R)-5-(3-nitro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ncccc2[N+](=O)[O-])C[C@H](C(F)(F)C(F)(F)F)N=N1
InChIInChI=1S/C13H11F5N4O4/c1-2-26-10(23)11(9-7(22(24)25)4-3-5-19-9)6-8(20-21-11)12(14,15)13(16,17)18/h3-5,8H,2,6H2,1H3/t8-,11-/m1/s1
InChIKeyDTAVGPZQGWHZBF-LDYMZIIASA-N
MW382.25 g/mol
LogP3.17
Rot. Bonds5

About ethyl (3R,5R)-5-(3-nitro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole-5-carboxylate

ethyl (3R,5R)-5-(3-nitro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole-5-carboxylate (PubChem CID 122214528) has the molecular formula C13H11F5N4O4 and a molecular weight of 382.25 g/mol. Its IUPAC name is ethyl (3R,5R)-5-(3-nitro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3R,5R)-5-(3-nitro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole-5-carboxylate
PubChem CID122214528
Molecular FormulaC13H11F5N4O4
Molecular Weight382.25 g/mol
Exact Mass382.07
IUPAC Nameethyl (3R,5R)-5-(3-nitro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ncccc2[N+](=O)[O-])C[C@H](C(F)(F)C(F)(F)F)N=N1
InChIInChI=1S/C13H11F5N4O4/c1-2-26-10(23)11(9-7(22(24)25)4-3-5-19-9)6-8(20-21-11)12(14,15)13(16,17)18/h3-5,8H,2,6H2,1H3/t8-,11-/m1/s1
InChIKeyDTAVGPZQGWHZBF-LDYMZIIASA-N
XLogP3.17
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5R)-5-(3-nitro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl (3R,5R)-5-(3-nitro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole-5-carboxylate (CID 122214528) is ethyl (3R,5R)-5-(3-nitro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl (3R,5R)-5-(3-nitro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl (3R,5R)-5-(3-nitro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)[C@]1(c2ncccc2[N+](=O)[O-])C[C@H](C(F)(F)C(F)(F)F)N=N1.
What is the InChIKey of ethyl (3R,5R)-5-(3-nitro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is DTAVGPZQGWHZBF-LDYMZIIASA-N. The full InChI is InChI=1S/C13H11F5N4O4/c1-2-26-10(23)11(9-7(22(24)25)4-3-5-19-9)6-8(20-21-11)12(14,15)13(16,17)18/h3-5,8H,2,6H2,1H3/t8-,11-/m1/s1.
What are the key properties of ethyl (3R,5R)-5-(3-nitro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole-5-carboxylate?
ethyl (3R,5R)-5-(3-nitro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 382.25 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5R)-5-(3-nitro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 122214528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).