1-(2-bicyclo[2.2.1]heptanyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone

C15H22N2O — CID 113383435

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone
SMILESCCc1cc(CC(=O)C2CC3CCC2C3)n(C)n1
InChIInChI=1S/C15H22N2O/c1-3-12-8-13(17(2)16-12)9-15(18)14-7-10-4-5-11(14)6-10/h8,10-11,14H,3-7,9H2,1-2H3
InChIKeyJTMNFHIDORGTKW-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.53
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]heptanyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone

1-(2-bicyclo[2.2.1]heptanyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone (PubChem CID 113383435) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone
PubChem CID113383435
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone
SMILESCCc1cc(CC(=O)C2CC3CCC2C3)n(C)n1
InChIInChI=1S/C15H22N2O/c1-3-12-8-13(17(2)16-12)9-15(18)14-7-10-4-5-11(14)6-10/h8,10-11,14H,3-7,9H2,1-2H3
InChIKeyJTMNFHIDORGTKW-UHFFFAOYSA-N
XLogP2.53
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone (CID 113383435) is 1-(2-bicyclo[2.2.1]heptanyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone is CCc1cc(CC(=O)C2CC3CCC2C3)n(C)n1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone?
The InChIKey is JTMNFHIDORGTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-3-12-8-13(17(2)16-12)9-15(18)14-7-10-4-5-11(14)6-10/h8,10-11,14H,3-7,9H2,1-2H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone?
1-(2-bicyclo[2.2.1]heptanyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone has a molecular weight of 246.35 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone is sourced from PubChem (CID 113383435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).