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

C13H18N2O — CID 79558422

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-(1-methylpyrazol-3-yl)ethanone
SMILESCn1ccc(C(=O)CC2CC3CCC2C3)n1
InChIInChI=1S/C13H18N2O/c1-15-5-4-12(14-15)13(16)8-11-7-9-2-3-10(11)6-9/h4-5,9-11H,2-3,6-8H2,1H3
InChIKeyBFUAFWVRFIFZQM-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.43
Rot. Bonds3

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

2-(2-bicyclo[2.2.1]heptanyl)-1-(1-methylpyrazol-3-yl)ethanone (PubChem CID 79558422) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-(1-methylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-(1-methylpyrazol-3-yl)ethanone
PubChem CID79558422
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-(1-methylpyrazol-3-yl)ethanone
SMILESCn1ccc(C(=O)CC2CC3CCC2C3)n1
InChIInChI=1S/C13H18N2O/c1-15-5-4-12(14-15)13(16)8-11-7-9-2-3-10(11)6-9/h4-5,9-11H,2-3,6-8H2,1H3
InChIKeyBFUAFWVRFIFZQM-UHFFFAOYSA-N
XLogP2.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-1-(1-phenylpyrazol-3-yl)ethanone
CID 105116874
2-cyclopentyl-1-(1-methylpyrazol-3-yl)ethanone
CID 65195587
2-cyclohexyl-1-(1-methylpyrazol-3-yl)ethanone
CID 65195414
2-(azetidin-3-yl)-1-(1-methylpyrazol-3-yl)ethanone
CID 103133263
2-(cyclopropylmethylamino)-1-(1-methylpyrazol-3-yl)ethanone
CID 103133024
2-(2-bicyclo[2.2.1]heptanyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]acetamide
CID 75680041
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,6-dimethoxyphenyl)ethanone
CID 115784988
2-(2-bicyclo[2.2.1]heptanyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 19292382
2-(2-bicyclo[2.2.1]heptanyl)-1-(3,5-dibromo-2-pyridinyl)ethanone
CID 113398278
1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methyltriazol-4-yl)propan-2-one
CID 107062863
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-methylfuran-3-yl)ethanone
CID 104789384
N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 104592748

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(1-methylpyrazol-3-yl)ethanone?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(1-methylpyrazol-3-yl)ethanone (CID 79558422) is 2-(2-bicyclo[2.2.1]heptanyl)-1-(1-methylpyrazol-3-yl)ethanone.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-(1-methylpyrazol-3-yl)ethanone?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-(1-methylpyrazol-3-yl)ethanone is Cn1ccc(C(=O)CC2CC3CCC2C3)n1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-(1-methylpyrazol-3-yl)ethanone?
The InChIKey is BFUAFWVRFIFZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-15-5-4-12(14-15)13(16)8-11-7-9-2-3-10(11)6-9/h4-5,9-11H,2-3,6-8H2,1H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-(1-methylpyrazol-3-yl)ethanone?
2-(2-bicyclo[2.2.1]heptanyl)-1-(1-methylpyrazol-3-yl)ethanone has a molecular weight of 218.30 g/mol, XLogP of 2.43, 3 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-methylpyrazol-3-yl)ethanone is sourced from PubChem (CID 79558422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).