1-(2-bicyclo[2.2.1]heptanyl)-3-(1-ethylpyrazol-4-yl)propan-2-one

C15H22N2O — CID 114965405

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(1-ethylpyrazol-4-yl)propan-2-one
SMILESCCn1cc(CC(=O)CC2CC3CCC2C3)cn1
InChIInChI=1S/C15H22N2O/c1-2-17-10-12(9-16-17)7-15(18)8-14-6-11-3-4-13(14)5-11/h9-11,13-14H,2-8H2,1H3
InChIKeyAPXCFGVOXUCVHY-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.84
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-ethylpyrazol-4-yl)propan-2-one

1-(2-bicyclo[2.2.1]heptanyl)-3-(1-ethylpyrazol-4-yl)propan-2-one (PubChem CID 114965405) 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)-3-(1-ethylpyrazol-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(1-ethylpyrazol-4-yl)propan-2-one
PubChem CID114965405
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(1-ethylpyrazol-4-yl)propan-2-one
SMILESCCn1cc(CC(=O)CC2CC3CCC2C3)cn1
InChIInChI=1S/C15H22N2O/c1-2-17-10-12(9-16-17)7-15(18)8-14-6-11-3-4-13(14)5-11/h9-11,13-14H,2-8H2,1H3
InChIKeyAPXCFGVOXUCVHY-UHFFFAOYSA-N
XLogP2.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-ethylpyrazol-4-yl)butan-2-one
CID 62126420
2-(2-bicyclo[2.2.1]heptanyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 19292382
1-(cyclopropylamino)-3-(1-ethylpyrazol-4-yl)propan-2-one
CID 116555221
1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methyltriazol-4-yl)propan-2-one
CID 107062863
[1-(2-bicyclo[2.2.1]heptanylmethyl)pyrazol-4-yl]methanol
CID 79549795
(1S,2S,4S)-N-(1-ethylpyrazol-4-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100569266
1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one
CID 62691716
1-(1-aminocyclopropyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 116576739
2-(1-ethylpyrazol-4-yl)-1-(3-methyl-1-adamantyl)ethanone
CID 114965340
1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(chloromethyl)pyrazole
CID 79550055
2-(1-ethylpyrazol-4-yl)-1-(thian-2-yl)ethanone
CID 80623009
2-(2-bicyclo[2.2.1]heptanyl)-N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]acetamide
CID 19296798

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-ethylpyrazol-4-yl)propan-2-one?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-ethylpyrazol-4-yl)propan-2-one (CID 114965405) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-ethylpyrazol-4-yl)propan-2-one.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-ethylpyrazol-4-yl)propan-2-one?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-ethylpyrazol-4-yl)propan-2-one is CCn1cc(CC(=O)CC2CC3CCC2C3)cn1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-ethylpyrazol-4-yl)propan-2-one?
The InChIKey is APXCFGVOXUCVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-2-17-10-12(9-16-17)7-15(18)8-14-6-11-3-4-13(14)5-11/h9-11,13-14H,2-8H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-ethylpyrazol-4-yl)propan-2-one?
1-(2-bicyclo[2.2.1]heptanyl)-3-(1-ethylpyrazol-4-yl)propan-2-one has a molecular weight of 246.35 g/mol, XLogP of 2.84, 5 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)-3-(1-ethylpyrazol-4-yl)propan-2-one is sourced from PubChem (CID 114965405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).