1-(5-chloro-1-cycloheptylpyrazol-4-yl)ethanone

C12H17ClN2O — CID 115043989

IUPAC1-(5-chloro-1-cycloheptylpyrazol-4-yl)ethanone
SMILESCC(=O)c1cnn(C2CCCCCC2)c1Cl
InChIInChI=1S/C12H17ClN2O/c1-9(16)11-8-14-15(12(11)13)10-6-4-2-3-5-7-10/h8,10H,2-7H2,1H3
InChIKeyHVONXARMLRGWTP-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.63
Rot. Bonds2

About 1-(5-chloro-1-cycloheptylpyrazol-4-yl)ethanone

1-(5-chloro-1-cycloheptylpyrazol-4-yl)ethanone (PubChem CID 115043989) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-(5-chloro-1-cycloheptylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(5-chloro-1-cycloheptylpyrazol-4-yl)ethanone
PubChem CID115043989
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name1-(5-chloro-1-cycloheptylpyrazol-4-yl)ethanone
SMILESCC(=O)c1cnn(C2CCCCCC2)c1Cl
InChIInChI=1S/C12H17ClN2O/c1-9(16)11-8-14-15(12(11)13)10-6-4-2-3-5-7-10/h8,10H,2-7H2,1H3
InChIKeyHVONXARMLRGWTP-UHFFFAOYSA-N
XLogP3.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-cycloheptylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(5-chloro-1-cycloheptylpyrazol-4-yl)ethanone (CID 115043989) is 1-(5-chloro-1-cycloheptylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(5-chloro-1-cycloheptylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(5-chloro-1-cycloheptylpyrazol-4-yl)ethanone is CC(=O)c1cnn(C2CCCCCC2)c1Cl.
What is the InChIKey of 1-(5-chloro-1-cycloheptylpyrazol-4-yl)ethanone?
The InChIKey is HVONXARMLRGWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-9(16)11-8-14-15(12(11)13)10-6-4-2-3-5-7-10/h8,10H,2-7H2,1H3.
What are the key properties of 1-(5-chloro-1-cycloheptylpyrazol-4-yl)ethanone?
1-(5-chloro-1-cycloheptylpyrazol-4-yl)ethanone has a molecular weight of 240.73 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-cycloheptylpyrazol-4-yl)ethanone is sourced from PubChem (CID 115043989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).