[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone

C13H17N5O — CID 50958617

IUPAC[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
SMILESCn1ccn2ncc(C(=O)N3C[C@H]4CC[C@@H](C3)N4)c12
InChIInChI=1S/C13H17N5O/c1-16-4-5-18-12(16)11(6-14-18)13(19)17-7-9-2-3-10(8-17)15-9/h4-6,9-10,15H,2-3,7-8H2,1H3/t9-,10+
InChIKeyCKHNXSFKYQYTAY-AOOOYVTPSA-N
MW259.31 g/mol
LogP0.25
Rot. Bonds1

About [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone

[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone (PubChem CID 50958617) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone.

Molecular Properties

Compound Name[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
PubChem CID50958617
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
SMILESCn1ccn2ncc(C(=O)N3C[C@H]4CC[C@@H](C3)N4)c12
InChIInChI=1S/C13H17N5O/c1-16-4-5-18-12(16)11(6-14-18)13(19)17-7-9-2-3-10(8-17)15-9/h4-6,9-10,15H,2-3,7-8H2,1H3/t9-,10+
InChIKeyCKHNXSFKYQYTAY-AOOOYVTPSA-N
XLogP0.25
TPSA54.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone?
The IUPAC name of [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone (CID 50958617) is [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone.
What is the SMILES notation for [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone?
The canonical SMILES for [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone is Cn1ccn2ncc(C(=O)N3C[C@H]4CC[C@@H](C3)N4)c12.
What is the InChIKey of [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone?
The InChIKey is CKHNXSFKYQYTAY-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H17N5O/c1-16-4-5-18-12(16)11(6-14-18)13(19)17-7-9-2-3-10(8-17)15-9/h4-6,9-10,15H,2-3,7-8H2,1H3/t9-,10+.
What are the key properties of [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone?
[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone has a molecular weight of 259.31 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone is sourced from PubChem (CID 50958617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).