2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone

C15H21N3O — CID 100574207

IUPAC2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone
SMILESO=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCc2[nH]ncc2C1
InChIInChI=1S/C15H21N3O/c19-15(7-12-6-10-1-2-11(12)5-10)18-4-3-14-13(9-18)8-16-17-14/h8,10-12H,1-7,9H2,(H,16,17)/t10-,11-,12-/m0/s1
InChIKeyXYSLRVOUPPARRP-SRVKXCTJSA-N
MW259.35 g/mol
LogP2.12
Rot. Bonds2

About 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone

2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone (PubChem CID 100574207) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone
PubChem CID100574207
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone
SMILESO=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCc2[nH]ncc2C1
InChIInChI=1S/C15H21N3O/c19-15(7-12-6-10-1-2-11(12)5-10)18-4-3-14-13(9-18)8-16-17-14/h8,10-12H,1-7,9H2,(H,16,17)/t10-,11-,12-/m0/s1
InChIKeyXYSLRVOUPPARRP-SRVKXCTJSA-N
XLogP2.12
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone?
The IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone (CID 100574207) is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone.
What is the SMILES notation for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone?
The canonical SMILES for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone is O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCc2[nH]ncc2C1.
What is the InChIKey of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone?
The InChIKey is XYSLRVOUPPARRP-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H21N3O/c19-15(7-12-6-10-1-2-11(12)5-10)18-4-3-14-13(9-18)8-16-17-14/h8,10-12H,1-7,9H2,(H,16,17)/t10-,11-,12-/m0/s1.
What are the key properties of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone?
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone has a molecular weight of 259.35 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 100574207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).