2-cycloheptyl-4,5-dimethyl-1H-pyrazol-3-one

C12H20N2O — CID 66022942

IUPAC2-cycloheptyl-4,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCCCCC2)c(=O)c1C
InChIInChI=1S/C12H20N2O/c1-9-10(2)13-14(12(9)15)11-7-5-3-4-6-8-11/h11,13H,3-8H2,1-2H3
InChIKeyIITVFYAPXWXLPZ-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.69
Rot. Bonds1

About 2-cycloheptyl-4,5-dimethyl-1H-pyrazol-3-one

2-cycloheptyl-4,5-dimethyl-1H-pyrazol-3-one (PubChem CID 66022942) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-cycloheptyl-4,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-cycloheptyl-4,5-dimethyl-1H-pyrazol-3-one
PubChem CID66022942
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name2-cycloheptyl-4,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCCCCC2)c(=O)c1C
InChIInChI=1S/C12H20N2O/c1-9-10(2)13-14(12(9)15)11-7-5-3-4-6-8-11/h11,13H,3-8H2,1-2H3
InChIKeyIITVFYAPXWXLPZ-UHFFFAOYSA-N
XLogP2.69
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 112693118
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CID 66022732
2-cyclopentyl-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one
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2-cycloheptyl-4-methyl-5-phenyl-1H-pyrazol-3-one
CID 104844889
methyl 2-(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate
CID 125096468
ethyl 2-cyclobutyl-5-methyl-3-oxo-1H-pyrazole-4-carboxylate
CID 144738748
4-amino-2-cyclohexyl-5-propan-2-yl-1H-pyrazol-3-one
CID 103995106
2-cycloheptyl-4-methyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-one
CID 115040963
2-cycloheptyl-4,6-dihydro-1H-furo[3,4-c]pyrazol-3-one
CID 105479375
2-cyclohexyl-4-(2-hydroxyethyl)-5-propan-2-yl-1H-pyrazol-3-one
CID 117124413
2-cycloheptyl-4,6-dihydro-1H-thieno[3,4-c]pyrazol-3-one
CID 83196568
2-cyclohexyl-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 102548933

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-4,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 2-cycloheptyl-4,5-dimethyl-1H-pyrazol-3-one (CID 66022942) is 2-cycloheptyl-4,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-cycloheptyl-4,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 2-cycloheptyl-4,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C2CCCCCC2)c(=O)c1C.
What is the InChIKey of 2-cycloheptyl-4,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is IITVFYAPXWXLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-9-10(2)13-14(12(9)15)11-7-5-3-4-6-8-11/h11,13H,3-8H2,1-2H3.
What are the key properties of 2-cycloheptyl-4,5-dimethyl-1H-pyrazol-3-one?
2-cycloheptyl-4,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 208.30 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-4,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 66022942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).