8-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one

C14H21N3O — CID 79238255

IUPAC8-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESCc1nn(C)c(C)c1CN1C2CCC1CC(=O)C2
InChIInChI=1S/C14H21N3O/c1-9-14(10(2)16(3)15-9)8-17-11-4-5-12(17)7-13(18)6-11/h11-12H,4-8H2,1-3H3
InChIKeyQKCNHRFJJUAPJY-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.73
Rot. Bonds2

About 8-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one

8-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 79238255) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 8-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
PubChem CID79238255
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name8-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESCc1nn(C)c(C)c1CN1C2CCC1CC(=O)C2
InChIInChI=1S/C14H21N3O/c1-9-14(10(2)16(3)15-9)8-17-11-4-5-12(17)7-13(18)6-11/h11-12H,4-8H2,1-3H3
InChIKeyQKCNHRFJJUAPJY-UHFFFAOYSA-N
XLogP1.73
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-8-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 79238616
4-hydroxy-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-2-one
CID 79237900
8-[(1-methylpyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 82874575
9-[(1,3-dimethylpyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one
CID 112672014
1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-ol
CID 110912836
8-[(5-methylpyrazin-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 62845773
3-(cyclopropylamino)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-2-one
CID 79238622
4-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-3-amine
CID 103575106
[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]methanamine
CID 19623264
(3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 111123110
1-cyclopropyl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105107419
3-(propan-2-ylamino)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-2-one
CID 79237666

Frequently Asked Questions

What is the IUPAC name of 8-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one (CID 79238255) is 8-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one is Cc1nn(C)c(C)c1CN1C2CCC1CC(=O)C2.
What is the InChIKey of 8-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is QKCNHRFJJUAPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-9-14(10(2)16(3)15-9)8-17-11-4-5-12(17)7-13(18)6-11/h11-12H,4-8H2,1-3H3.
What are the key properties of 8-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one?
8-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 247.34 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 79238255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).