2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid

C11H16N2O3 — CID 105481851

IUPAC2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid
SMILESCC(C)(C)n1nc2c(c1C(=O)O)COCC2
InChIInChI=1S/C11H16N2O3/c1-11(2,3)13-9(10(14)15)7-6-16-5-4-8(7)12-13/h4-6H2,1-3H3,(H,14,15)
InChIKeyDVTSAOIDLIIXNY-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.41
Rot. Bonds1

About 2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid

2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid (PubChem CID 105481851) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid
PubChem CID105481851
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid
SMILESCC(C)(C)n1nc2c(c1C(=O)O)COCC2
InChIInChI=1S/C11H16N2O3/c1-11(2,3)13-9(10(14)15)7-6-16-5-4-8(7)12-13/h4-6H2,1-3H3,(H,14,15)
InChIKeyDVTSAOIDLIIXNY-UHFFFAOYSA-N
XLogP1.41
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid?
The IUPAC name of 2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid (CID 105481851) is 2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid is CC(C)(C)n1nc2c(c1C(=O)O)COCC2.
What is the InChIKey of 2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid?
The InChIKey is DVTSAOIDLIIXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-11(2,3)13-9(10(14)15)7-6-16-5-4-8(7)12-13/h4-6H2,1-3H3,(H,14,15).
What are the key properties of 2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid?
2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid is sourced from PubChem (CID 105481851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).