(1S,5R)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one

C15H23N5O — CID 71692401

IUPAC(1S,5R)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@H]2CCC[C@@H]1CN(Cc1cc3n(n1)CCNC3)C2
InChIInChI=1S/C15H23N5O/c21-15-11-2-1-3-12(17-15)9-19(8-11)10-13-6-14-7-16-4-5-20(14)18-13/h6,11-12,16H,1-5,7-10H2,(H,17,21)/t11-,12+/m1/s1
InChIKeyJXMMEPMVNTZSJY-NEPJUHHUSA-N
MW289.38 g/mol
LogP0.09
Rot. Bonds2

About (1S,5R)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 71692401) has the molecular formula C15H23N5O and a molecular weight of 289.38 g/mol. Its IUPAC name is (1S,5R)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID71692401
Molecular FormulaC15H23N5O
Molecular Weight289.38 g/mol
Exact Mass289.19
IUPAC Name(1S,5R)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@H]2CCC[C@@H]1CN(Cc1cc3n(n1)CCNC3)C2
InChIInChI=1S/C15H23N5O/c21-15-11-2-1-3-12(17-15)9-19(8-11)10-13-6-14-7-16-4-5-20(14)18-13/h6,11-12,16H,1-5,7-10H2,(H,17,21)/t11-,12+/m1/s1
InChIKeyJXMMEPMVNTZSJY-NEPJUHHUSA-N
XLogP0.09
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one (CID 71692401) is (1S,5R)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one is O=C1N[C@H]2CCC[C@@H]1CN(Cc1cc3n(n1)CCNC3)C2.
What is the InChIKey of (1S,5R)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is JXMMEPMVNTZSJY-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H23N5O/c21-15-11-2-1-3-12(17-15)9-19(8-11)10-13-6-14-7-16-4-5-20(14)18-13/h6,11-12,16H,1-5,7-10H2,(H,17,21)/t11-,12+/m1/s1.
What are the key properties of (1S,5R)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 289.38 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 71692401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).