2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone

C14H20ClN3O2 — CID 102554606

IUPAC2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESCc1nn(CC(=O)N2C3CCC2CC(O)C3)c(C)c1Cl
InChIInChI=1S/C14H20ClN3O2/c1-8-14(15)9(2)17(16-8)7-13(20)18-10-3-4-11(18)6-12(19)5-10/h10-12,19H,3-7H2,1-2H3
InChIKeyJWHWODBENTWWLZ-UHFFFAOYSA-N
MW297.79 g/mol
LogP1.67
Rot. Bonds2

About 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone (PubChem CID 102554606) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
PubChem CID102554606
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESCc1nn(CC(=O)N2C3CCC2CC(O)C3)c(C)c1Cl
InChIInChI=1S/C14H20ClN3O2/c1-8-14(15)9(2)17(16-8)7-13(20)18-10-3-4-11(18)6-12(19)5-10/h10-12,19H,3-7H2,1-2H3
InChIKeyJWHWODBENTWWLZ-UHFFFAOYSA-N
XLogP1.67
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone (CID 102554606) is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The canonical SMILES for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone is Cc1nn(CC(=O)N2C3CCC2CC(O)C3)c(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The InChIKey is JWHWODBENTWWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-8-14(15)9(2)17(16-8)7-13(20)18-10-3-4-11(18)6-12(19)5-10/h10-12,19H,3-7H2,1-2H3.
What are the key properties of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone has a molecular weight of 297.79 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone is sourced from PubChem (CID 102554606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).