2-[(5,5-dimethyloxolan-2-yl)methyl]pyrazole-3-carboxylic acid

C11H16N2O3 — CID 116522339

IUPAC2-[(5,5-dimethyloxolan-2-yl)methyl]pyrazole-3-carboxylic acid
SMILESCC1(C)CCC(Cn2nccc2C(=O)O)O1
InChIInChI=1S/C11H16N2O3/c1-11(2)5-3-8(16-11)7-13-9(10(14)15)4-6-12-13/h4,6,8H,3,5,7H2,1-2H3,(H,14,15)
InChIKeyFGXBQJCNBNKOLR-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.54
Rot. Bonds3

About 2-[(5,5-dimethyloxolan-2-yl)methyl]pyrazole-3-carboxylic acid

2-[(5,5-dimethyloxolan-2-yl)methyl]pyrazole-3-carboxylic acid (PubChem CID 116522339) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-[(5,5-dimethyloxolan-2-yl)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5,5-dimethyloxolan-2-yl)methyl]pyrazole-3-carboxylic acid
PubChem CID116522339
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name2-[(5,5-dimethyloxolan-2-yl)methyl]pyrazole-3-carboxylic acid
SMILESCC1(C)CCC(Cn2nccc2C(=O)O)O1
InChIInChI=1S/C11H16N2O3/c1-11(2)5-3-8(16-11)7-13-9(10(14)15)4-6-12-13/h4,6,8H,3,5,7H2,1-2H3,(H,14,15)
InChIKeyFGXBQJCNBNKOLR-UHFFFAOYSA-N
XLogP1.54
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyloxolan-2-yl)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[(5,5-dimethyloxolan-2-yl)methyl]pyrazole-3-carboxylic acid (CID 116522339) is 2-[(5,5-dimethyloxolan-2-yl)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[(5,5-dimethyloxolan-2-yl)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[(5,5-dimethyloxolan-2-yl)methyl]pyrazole-3-carboxylic acid is CC1(C)CCC(Cn2nccc2C(=O)O)O1.
What is the InChIKey of 2-[(5,5-dimethyloxolan-2-yl)methyl]pyrazole-3-carboxylic acid?
The InChIKey is FGXBQJCNBNKOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-11(2)5-3-8(16-11)7-13-9(10(14)15)4-6-12-13/h4,6,8H,3,5,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(5,5-dimethyloxolan-2-yl)methyl]pyrazole-3-carboxylic acid?
2-[(5,5-dimethyloxolan-2-yl)methyl]pyrazole-3-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethyloxolan-2-yl)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 116522339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).