9-[(1,3-dimethylpyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one

C14H21N3O — CID 112672014

IUPAC9-[(1,3-dimethylpyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one
SMILESCc1nn(C)cc1CN1C2CCCC1CC(=O)C2
InChIInChI=1S/C14H21N3O/c1-10-11(8-16(2)15-10)9-17-12-4-3-5-13(17)7-14(18)6-12/h8,12-13H,3-7,9H2,1-2H3
InChIKeyPRUJTOIAIXVEPM-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.81
Rot. Bonds2

About 9-[(1,3-dimethylpyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one

9-[(1,3-dimethylpyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 112672014) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 9-[(1,3-dimethylpyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-[(1,3-dimethylpyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID112672014
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name9-[(1,3-dimethylpyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one
SMILESCc1nn(C)cc1CN1C2CCCC1CC(=O)C2
InChIInChI=1S/C14H21N3O/c1-10-11(8-16(2)15-10)9-17-12-4-3-5-13(17)7-14(18)6-12/h8,12-13H,3-7,9H2,1-2H3
InChIKeyPRUJTOIAIXVEPM-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-2-one
CID 112672074
7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 83094170
8-[(1,5-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 106039534
8-[(1,3-dimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 121183482
4-(azetidin-1-ylmethyl)-1,3-dimethylpyrazole
CID 130652971
8-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 79238255
9-[(6-methyl-3-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one
CID 62993573
1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidine
CID 131703772
(1R,9S)-12-[(1,3-dimethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 92606668
9-[(3-ethyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one
CID 82753577
8-[(1-methylpyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 82874575
9-[(2,5-difluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one
CID 63795893

Frequently Asked Questions

What is the IUPAC name of 9-[(1,3-dimethylpyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-[(1,3-dimethylpyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one (CID 112672014) is 9-[(1,3-dimethylpyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-[(1,3-dimethylpyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-[(1,3-dimethylpyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one is Cc1nn(C)cc1CN1C2CCCC1CC(=O)C2.
What is the InChIKey of 9-[(1,3-dimethylpyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is PRUJTOIAIXVEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-10-11(8-16(2)15-10)9-17-12-4-3-5-13(17)7-14(18)6-12/h8,12-13H,3-7,9H2,1-2H3.
What are the key properties of 9-[(1,3-dimethylpyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one?
9-[(1,3-dimethylpyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 247.34 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1,3-dimethylpyrazol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 112672014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).