2-(2-bicyclo[2.2.1]heptanyl)-1-(1-phenylpyrazol-3-yl)ethanone

C18H20N2O — CID 105116874

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-(1-phenylpyrazol-3-yl)ethanone
SMILESO=C(CC1CC2CCC1C2)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C18H20N2O/c21-18(12-15-11-13-6-7-14(15)10-13)17-8-9-20(19-17)16-4-2-1-3-5-16/h1-5,8-9,13-15H,6-7,10-12H2
InChIKeyMEMYRBWHHJQKMZ-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.88
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]heptanyl)-1-(1-phenylpyrazol-3-yl)ethanone

2-(2-bicyclo[2.2.1]heptanyl)-1-(1-phenylpyrazol-3-yl)ethanone (PubChem CID 105116874) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-(1-phenylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-(1-phenylpyrazol-3-yl)ethanone
PubChem CID105116874
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-(1-phenylpyrazol-3-yl)ethanone
SMILESO=C(CC1CC2CCC1C2)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C18H20N2O/c21-18(12-15-11-13-6-7-14(15)10-13)17-8-9-20(19-17)16-4-2-1-3-5-16/h1-5,8-9,13-15H,6-7,10-12H2
InChIKeyMEMYRBWHHJQKMZ-UHFFFAOYSA-N
XLogP3.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(1-phenylpyrazol-3-yl)ethanone?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(1-phenylpyrazol-3-yl)ethanone (CID 105116874) is 2-(2-bicyclo[2.2.1]heptanyl)-1-(1-phenylpyrazol-3-yl)ethanone.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-(1-phenylpyrazol-3-yl)ethanone?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-(1-phenylpyrazol-3-yl)ethanone is O=C(CC1CC2CCC1C2)c1ccn(-c2ccccc2)n1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-(1-phenylpyrazol-3-yl)ethanone?
The InChIKey is MEMYRBWHHJQKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c21-18(12-15-11-13-6-7-14(15)10-13)17-8-9-20(19-17)16-4-2-1-3-5-16/h1-5,8-9,13-15H,6-7,10-12H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-(1-phenylpyrazol-3-yl)ethanone?
2-(2-bicyclo[2.2.1]heptanyl)-1-(1-phenylpyrazol-3-yl)ethanone has a molecular weight of 280.37 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-(1-phenylpyrazol-3-yl)ethanone is sourced from PubChem (CID 105116874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).