5-tert-butyl-3-methyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazole

C14H22N2O — CID 168830707

IUPAC5-tert-butyl-3-methyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazole
SMILESCc1cc(C(C)(C)C)n(C2CCOC23CC3)n1
InChIInChI=1S/C14H22N2O/c1-10-9-12(13(2,3)4)16(15-10)11-5-8-17-14(11)6-7-14/h9,11H,5-8H2,1-4H3
InChIKeyDFHHKAFRZRGFRC-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.98
Rot. Bonds1

About 5-tert-butyl-3-methyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazole

5-tert-butyl-3-methyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazole (PubChem CID 168830707) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 5-tert-butyl-3-methyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazole.

Molecular Properties

Compound Name5-tert-butyl-3-methyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazole
PubChem CID168830707
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name5-tert-butyl-3-methyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazole
SMILESCc1cc(C(C)(C)C)n(C2CCOC23CC3)n1
InChIInChI=1S/C14H22N2O/c1-10-9-12(13(2,3)4)16(15-10)11-5-8-17-14(11)6-7-14/h9,11H,5-8H2,1-4H3
InChIKeyDFHHKAFRZRGFRC-UHFFFAOYSA-N
XLogP2.98
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-methyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazole?
The IUPAC name of 5-tert-butyl-3-methyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazole (CID 168830707) is 5-tert-butyl-3-methyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazole.
What is the SMILES notation for 5-tert-butyl-3-methyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazole?
The canonical SMILES for 5-tert-butyl-3-methyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazole is Cc1cc(C(C)(C)C)n(C2CCOC23CC3)n1.
What is the InChIKey of 5-tert-butyl-3-methyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazole?
The InChIKey is DFHHKAFRZRGFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-10-9-12(13(2,3)4)16(15-10)11-5-8-17-14(11)6-7-14/h9,11H,5-8H2,1-4H3.
What are the key properties of 5-tert-butyl-3-methyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazole?
5-tert-butyl-3-methyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazole has a molecular weight of 234.34 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-methyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazole is sourced from PubChem (CID 168830707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).