N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxamide

C15H20FN3O — CID 154805508

IUPACN-(4-fluoro-1-bicyclo[2.2.2]octanyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxamide
SMILESO=C(NC12CCC(F)(CC1)CC2)c1cc2n(n1)CCC2
InChIInChI=1S/C15H20FN3O/c16-14-3-6-15(7-4-14,8-5-14)17-13(20)12-10-11-2-1-9-19(11)18-12/h10H,1-9H2,(H,17,20)
InChIKeyLTJXCMZFTMOHMS-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.37
Rot. Bonds2

About N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxamide

N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxamide (PubChem CID 154805508) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-1-bicyclo[2.2.2]octanyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxamide
PubChem CID154805508
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC NameN-(4-fluoro-1-bicyclo[2.2.2]octanyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxamide
SMILESO=C(NC12CCC(F)(CC1)CC2)c1cc2n(n1)CCC2
InChIInChI=1S/C15H20FN3O/c16-14-3-6-15(7-4-14,8-5-14)17-13(20)12-10-11-2-1-9-19(11)18-12/h10H,1-9H2,(H,17,20)
InChIKeyLTJXCMZFTMOHMS-UHFFFAOYSA-N
XLogP2.37
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxamide?
The IUPAC name of N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxamide (CID 154805508) is N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxamide.
What is the SMILES notation for N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxamide?
The canonical SMILES for N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxamide is O=C(NC12CCC(F)(CC1)CC2)c1cc2n(n1)CCC2.
What is the InChIKey of N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxamide?
The InChIKey is LTJXCMZFTMOHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O/c16-14-3-6-15(7-4-14,8-5-14)17-13(20)12-10-11-2-1-9-19(11)18-12/h10H,1-9H2,(H,17,20).
What are the key properties of N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxamide?
N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxamide has a molecular weight of 277.34 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxamide is sourced from PubChem (CID 154805508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).