2-tert-butyl-1,4,5,7-tetrahydropyrano[3,4-c]pyrazol-3-one

C10H16N2O2 — CID 105449959

IUPAC2-tert-butyl-1,4,5,7-tetrahydropyrano[3,4-c]pyrazol-3-one
SMILESCC(C)(C)n1[nH]c2c(c1=O)CCOC2
InChIInChI=1S/C10H16N2O2/c1-10(2,3)12-9(13)7-4-5-14-6-8(7)11-12/h11H,4-6H2,1-3H3
InChIKeyUBPGVALKSMUCFY-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.00
Rot. Bonds

About 2-tert-butyl-1,4,5,7-tetrahydropyrano[3,4-c]pyrazol-3-one

2-tert-butyl-1,4,5,7-tetrahydropyrano[3,4-c]pyrazol-3-one (PubChem CID 105449959) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-tert-butyl-1,4,5,7-tetrahydropyrano[3,4-c]pyrazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-1,4,5,7-tetrahydropyrano[3,4-c]pyrazol-3-one
PubChem CID105449959
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name2-tert-butyl-1,4,5,7-tetrahydropyrano[3,4-c]pyrazol-3-one
SMILESCC(C)(C)n1[nH]c2c(c1=O)CCOC2
InChIInChI=1S/C10H16N2O2/c1-10(2,3)12-9(13)7-4-5-14-6-8(7)11-12/h11H,4-6H2,1-3H3
InChIKeyUBPGVALKSMUCFY-UHFFFAOYSA-N
XLogP1.00
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,4,5,7-tetrahydropyrano[3,4-c]pyrazol-3-one?
The IUPAC name of 2-tert-butyl-1,4,5,7-tetrahydropyrano[3,4-c]pyrazol-3-one (CID 105449959) is 2-tert-butyl-1,4,5,7-tetrahydropyrano[3,4-c]pyrazol-3-one.
What is the SMILES notation for 2-tert-butyl-1,4,5,7-tetrahydropyrano[3,4-c]pyrazol-3-one?
The canonical SMILES for 2-tert-butyl-1,4,5,7-tetrahydropyrano[3,4-c]pyrazol-3-one is CC(C)(C)n1[nH]c2c(c1=O)CCOC2.
What is the InChIKey of 2-tert-butyl-1,4,5,7-tetrahydropyrano[3,4-c]pyrazol-3-one?
The InChIKey is UBPGVALKSMUCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-10(2,3)12-9(13)7-4-5-14-6-8(7)11-12/h11H,4-6H2,1-3H3.
What are the key properties of 2-tert-butyl-1,4,5,7-tetrahydropyrano[3,4-c]pyrazol-3-one?
2-tert-butyl-1,4,5,7-tetrahydropyrano[3,4-c]pyrazol-3-one has a molecular weight of 196.25 g/mol, XLogP of 1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,4,5,7-tetrahydropyrano[3,4-c]pyrazol-3-one is sourced from PubChem (CID 105449959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).