2-(2-bicyclo[2.2.1]heptanyl)-4,5-dimethyl-4H-pyrazol-3-one

C12H18N2O — CID 90358935

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-4,5-dimethyl-4H-pyrazol-3-one
SMILESCC1=NN(C2CC3CCC2C3)C(=O)C1C
InChIInChI=1S/C12H18N2O/c1-7-8(2)13-14(12(7)15)11-6-9-3-4-10(11)5-9/h7,9-11H,3-6H2,1-2H3
InChIKeyQQOBJPIPAWYGNC-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.03
Rot. Bonds1

About 2-(2-bicyclo[2.2.1]heptanyl)-4,5-dimethyl-4H-pyrazol-3-one

2-(2-bicyclo[2.2.1]heptanyl)-4,5-dimethyl-4H-pyrazol-3-one (PubChem CID 90358935) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-4,5-dimethyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-4,5-dimethyl-4H-pyrazol-3-one
PubChem CID90358935
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-4,5-dimethyl-4H-pyrazol-3-one
SMILESCC1=NN(C2CC3CCC2C3)C(=O)C1C
InChIInChI=1S/C12H18N2O/c1-7-8(2)13-14(12(7)15)11-6-9-3-4-10(11)5-9/h7,9-11H,3-6H2,1-2H3
InChIKeyQQOBJPIPAWYGNC-UHFFFAOYSA-N
XLogP2.03
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
CID 11906128
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
CID 1296952
(1R,2R,6R,7R)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124776064
5-benzyl-3-(2-bicyclo[2.2.1]heptanyl)-2-methylimidazolidin-4-one
CID 83267659
(1S,4S)-2-(2-bicyclo[2.2.1]heptanyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 71031724
3-(2-bicyclo[2.2.2]octanyl)-5-methylimidazolidine-2,4-dione
CID 90358564
1-(2-bicyclo[2.2.1]heptanyl)pyrrolidine-2,4-dione
CID 79516111
1-(2-bicyclo[2.2.1]heptanyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 23554946
(1S,4R,5R,8S)-5,13-dimethyltricyclo[6.5.1.14,10]pentadecane
CID 58625736
4-(2-bicyclo[2.2.1]heptanyl)-2,6-dimethylmorpholine
CID 2846659
2-[1-(2-bicyclo[2.2.1]heptanyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 114245515
6-[(4R)-2-bicyclo[2.2.1]heptanyl]-1-hydroxy-4-methylpyridin-2-one
CID 139554315

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-4,5-dimethyl-4H-pyrazol-3-one?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-4,5-dimethyl-4H-pyrazol-3-one (CID 90358935) is 2-(2-bicyclo[2.2.1]heptanyl)-4,5-dimethyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-4,5-dimethyl-4H-pyrazol-3-one?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-4,5-dimethyl-4H-pyrazol-3-one is CC1=NN(C2CC3CCC2C3)C(=O)C1C.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-4,5-dimethyl-4H-pyrazol-3-one?
The InChIKey is QQOBJPIPAWYGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-7-8(2)13-14(12(7)15)11-6-9-3-4-10(11)5-9/h7,9-11H,3-6H2,1-2H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-4,5-dimethyl-4H-pyrazol-3-one?
2-(2-bicyclo[2.2.1]heptanyl)-4,5-dimethyl-4H-pyrazol-3-one has a molecular weight of 206.29 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-4,5-dimethyl-4H-pyrazol-3-one is sourced from PubChem (CID 90358935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).