cyclooctyl 1-methylpyrazole-4-carboxylate

C13H20N2O2 — CID 78840160

IUPACcyclooctyl 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OC2CCCCCCC2)cn1
InChIInChI=1S/C13H20N2O2/c1-15-10-11(9-14-15)13(16)17-12-7-5-3-2-4-6-8-12/h9-10,12H,2-8H2,1H3
InChIKeyDKZGPXOWNNBKAD-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.69
Rot. Bonds2

About cyclooctyl 1-methylpyrazole-4-carboxylate

cyclooctyl 1-methylpyrazole-4-carboxylate (PubChem CID 78840160) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is cyclooctyl 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namecyclooctyl 1-methylpyrazole-4-carboxylate
PubChem CID78840160
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Namecyclooctyl 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OC2CCCCCCC2)cn1
InChIInChI=1S/C13H20N2O2/c1-15-10-11(9-14-15)13(16)17-12-7-5-3-2-4-6-8-12/h9-10,12H,2-8H2,1H3
InChIKeyDKZGPXOWNNBKAD-UHFFFAOYSA-N
XLogP2.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclooctyl 1-methylpyrazole-4-carboxylate?
The IUPAC name of cyclooctyl 1-methylpyrazole-4-carboxylate (CID 78840160) is cyclooctyl 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for cyclooctyl 1-methylpyrazole-4-carboxylate?
The canonical SMILES for cyclooctyl 1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)OC2CCCCCCC2)cn1.
What is the InChIKey of cyclooctyl 1-methylpyrazole-4-carboxylate?
The InChIKey is DKZGPXOWNNBKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-15-10-11(9-14-15)13(16)17-12-7-5-3-2-4-6-8-12/h9-10,12H,2-8H2,1H3.
What are the key properties of cyclooctyl 1-methylpyrazole-4-carboxylate?
cyclooctyl 1-methylpyrazole-4-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 78840160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).