methyl 3-tert-butyl-1-cyclooctylpyrazole-5-carboxylate

C17H28N2O2 — CID 139229092

IUPACmethyl 3-tert-butyl-1-cyclooctylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(C(C)(C)C)nn1C1CCCCCCC1
InChIInChI=1S/C17H28N2O2/c1-17(2,3)15-12-14(16(20)21-4)19(18-15)13-10-8-6-5-7-9-11-13/h12-13H,5-11H2,1-4H3
InChIKeyNWCKTENKZBTIRF-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.25
Rot. Bonds2

About methyl 3-tert-butyl-1-cyclooctylpyrazole-5-carboxylate

methyl 3-tert-butyl-1-cyclooctylpyrazole-5-carboxylate (PubChem CID 139229092) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl 3-tert-butyl-1-cyclooctylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-tert-butyl-1-cyclooctylpyrazole-5-carboxylate
PubChem CID139229092
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Namemethyl 3-tert-butyl-1-cyclooctylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(C(C)(C)C)nn1C1CCCCCCC1
InChIInChI=1S/C17H28N2O2/c1-17(2,3)15-12-14(16(20)21-4)19(18-15)13-10-8-6-5-7-9-11-13/h12-13H,5-11H2,1-4H3
InChIKeyNWCKTENKZBTIRF-UHFFFAOYSA-N
XLogP4.25
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butyl-1-cyclooctylpyrazole-5-carboxylate?
The IUPAC name of methyl 3-tert-butyl-1-cyclooctylpyrazole-5-carboxylate (CID 139229092) is methyl 3-tert-butyl-1-cyclooctylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-tert-butyl-1-cyclooctylpyrazole-5-carboxylate?
The canonical SMILES for methyl 3-tert-butyl-1-cyclooctylpyrazole-5-carboxylate is COC(=O)c1cc(C(C)(C)C)nn1C1CCCCCCC1.
What is the InChIKey of methyl 3-tert-butyl-1-cyclooctylpyrazole-5-carboxylate?
The InChIKey is NWCKTENKZBTIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-17(2,3)15-12-14(16(20)21-4)19(18-15)13-10-8-6-5-7-9-11-13/h12-13H,5-11H2,1-4H3.
What are the key properties of methyl 3-tert-butyl-1-cyclooctylpyrazole-5-carboxylate?
methyl 3-tert-butyl-1-cyclooctylpyrazole-5-carboxylate has a molecular weight of 292.42 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butyl-1-cyclooctylpyrazole-5-carboxylate is sourced from PubChem (CID 139229092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).