ethyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,4,4,4-pentafluoro-1-nitrobutan-2-yl)pyrazole-5-carboxylate

C15H19F5N4O5 — CID 163276675

IUPACethyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,4,4,4-pentafluoro-1-nitrobutan-2-yl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(N2CCOC[C@H]2C)nn1C(C[N+](=O)[O-])C(F)(F)C(F)(F)F
InChIInChI=1S/C15H19F5N4O5/c1-3-29-13(25)10-6-12(22-4-5-28-8-9(22)2)21-24(10)11(7-23(26)27)14(16,17)15(18,19)20/h6,9,11H,3-5,7-8H2,1-2H3/t9-,11?/m1/s1
InChIKeyNFEHGQZVZFHJSF-BFHBGLAWSA-N
MW430.33 g/mol
LogP2.30
Rot. Bonds7

About ethyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,4,4,4-pentafluoro-1-nitrobutan-2-yl)pyrazole-5-carboxylate

ethyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,4,4,4-pentafluoro-1-nitrobutan-2-yl)pyrazole-5-carboxylate (PubChem CID 163276675) has the molecular formula C15H19F5N4O5 and a molecular weight of 430.33 g/mol. Its IUPAC name is ethyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,4,4,4-pentafluoro-1-nitrobutan-2-yl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,4,4,4-pentafluoro-1-nitrobutan-2-yl)pyrazole-5-carboxylate
PubChem CID163276675
Molecular FormulaC15H19F5N4O5
Molecular Weight430.33 g/mol
Exact Mass430.13
IUPAC Nameethyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,4,4,4-pentafluoro-1-nitrobutan-2-yl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(N2CCOC[C@H]2C)nn1C(C[N+](=O)[O-])C(F)(F)C(F)(F)F
InChIInChI=1S/C15H19F5N4O5/c1-3-29-13(25)10-6-12(22-4-5-28-8-9(22)2)21-24(10)11(7-23(26)27)14(16,17)15(18,19)20/h6,9,11H,3-5,7-8H2,1-2H3/t9-,11?/m1/s1
InChIKeyNFEHGQZVZFHJSF-BFHBGLAWSA-N
XLogP2.30
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,4,4,4-pentafluoro-1-nitrobutan-2-yl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,4,4,4-pentafluoro-1-nitrobutan-2-yl)pyrazole-5-carboxylate (CID 163276675) is ethyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,4,4,4-pentafluoro-1-nitrobutan-2-yl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,4,4,4-pentafluoro-1-nitrobutan-2-yl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,4,4,4-pentafluoro-1-nitrobutan-2-yl)pyrazole-5-carboxylate is CCOC(=O)c1cc(N2CCOC[C@H]2C)nn1C(C[N+](=O)[O-])C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,4,4,4-pentafluoro-1-nitrobutan-2-yl)pyrazole-5-carboxylate?
The InChIKey is NFEHGQZVZFHJSF-BFHBGLAWSA-N. The full InChI is InChI=1S/C15H19F5N4O5/c1-3-29-13(25)10-6-12(22-4-5-28-8-9(22)2)21-24(10)11(7-23(26)27)14(16,17)15(18,19)20/h6,9,11H,3-5,7-8H2,1-2H3/t9-,11?/m1/s1.
What are the key properties of ethyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,4,4,4-pentafluoro-1-nitrobutan-2-yl)pyrazole-5-carboxylate?
ethyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,4,4,4-pentafluoro-1-nitrobutan-2-yl)pyrazole-5-carboxylate has a molecular weight of 430.33 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,4,4,4-pentafluoro-1-nitrobutan-2-yl)pyrazole-5-carboxylate is sourced from PubChem (CID 163276675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).