ethyl (5S)-5-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate

C9H11FN2O2 — CID 162349411

IUPACethyl (5S)-5-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)C[C@@H](F)C2
InChIInChI=1S/C9H11FN2O2/c1-2-14-9(13)8-4-7-3-6(10)5-12(7)11-8/h4,6H,2-3,5H2,1H3/t6-/m0/s1
InChIKeyGJQXQZUTPDMUGO-LURJTMIESA-N
MW198.20 g/mol
LogP0.95
Rot. Bonds2

About ethyl (5S)-5-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate

ethyl (5S)-5-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate (PubChem CID 162349411) has the molecular formula C9H11FN2O2 and a molecular weight of 198.20 g/mol. Its IUPAC name is ethyl (5S)-5-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate
PubChem CID162349411
Molecular FormulaC9H11FN2O2
Molecular Weight198.20 g/mol
Exact Mass198.08
IUPAC Nameethyl (5S)-5-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)C[C@@H](F)C2
InChIInChI=1S/C9H11FN2O2/c1-2-14-9(13)8-4-7-3-6(10)5-12(7)11-8/h4,6H,2-3,5H2,1H3/t6-/m0/s1
InChIKeyGJQXQZUTPDMUGO-LURJTMIESA-N
XLogP0.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate?
The IUPAC name of ethyl (5S)-5-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate (CID 162349411) is ethyl (5S)-5-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate.
What is the SMILES notation for ethyl (5S)-5-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate?
The canonical SMILES for ethyl (5S)-5-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate is CCOC(=O)c1cc2n(n1)C[C@@H](F)C2.
What is the InChIKey of ethyl (5S)-5-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate?
The InChIKey is GJQXQZUTPDMUGO-LURJTMIESA-N. The full InChI is InChI=1S/C9H11FN2O2/c1-2-14-9(13)8-4-7-3-6(10)5-12(7)11-8/h4,6H,2-3,5H2,1H3/t6-/m0/s1.
What are the key properties of ethyl (5S)-5-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate?
ethyl (5S)-5-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate has a molecular weight of 198.20 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxylate is sourced from PubChem (CID 162349411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).