8-[(1-methylpyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one

C12H17N3O — CID 82874575

IUPAC8-[(1-methylpyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESCn1ccc(CN2C3CCC2CC(=O)C3)n1
InChIInChI=1S/C12H17N3O/c1-14-5-4-9(13-14)8-15-10-2-3-11(15)7-12(16)6-10/h4-5,10-11H,2-3,6-8H2,1H3
InChIKeyPSLMPWQFGLYAIA-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.12
Rot. Bonds2

About 8-[(1-methylpyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one

8-[(1-methylpyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 82874575) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 8-[(1-methylpyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-[(1-methylpyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
PubChem CID82874575
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name8-[(1-methylpyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESCn1ccc(CN2C3CCC2CC(=O)C3)n1
InChIInChI=1S/C12H17N3O/c1-14-5-4-9(13-14)8-15-10-2-3-11(15)7-12(16)6-10/h4-5,10-11H,2-3,6-8H2,1H3
InChIKeyPSLMPWQFGLYAIA-UHFFFAOYSA-N
XLogP1.12
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]piperazine
CID 82870401
1-[(1-methylpyrazol-3-yl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670791
8-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 79238255
[6-methyl-1-[(1-methylpyrazol-3-yl)methyl]piperidin-2-yl]methanamine
CID 82868582
8-[(1,5-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 106039534
4-bromo-1-[(1-methylpyrazol-3-yl)methyl]piperidine
CID 82871323
8-(2-pyridin-4-ylethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 62740660
1-cyclopentyl-3-[(1-methylpyrazol-3-yl)methylamino]pyrrolidine-2,5-dione
CID 82882121
8-[(1-propan-2-ylpyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 64771332
N-methyl-1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-amine
CID 82866663
2-[(1-methylpyrazol-3-yl)methyl]cyclopentan-1-one
CID 82869773
2-[(1-methylpyrazol-3-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 82875976

Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylpyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-[(1-methylpyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one (CID 82874575) is 8-[(1-methylpyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-[(1-methylpyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-[(1-methylpyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one is Cn1ccc(CN2C3CCC2CC(=O)C3)n1.
What is the InChIKey of 8-[(1-methylpyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is PSLMPWQFGLYAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-14-5-4-9(13-14)8-15-10-2-3-11(15)7-12(16)6-10/h4-5,10-11H,2-3,6-8H2,1H3.
What are the key properties of 8-[(1-methylpyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one?
8-[(1-methylpyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 219.29 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-methylpyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 82874575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).