(1R,2S,3R,4R)-3-(3,5-dimethylpyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C13H16N2O4 — CID 124717951

IUPAC(1R,2S,3R,4R)-3-(3,5-dimethylpyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(C)n(C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)n1
InChIInChI=1S/C13H16N2O4/c1-6-5-7(2)15(14-6)12(16)10-8-3-4-9(19-8)11(10)13(17)18/h5,8-11H,3-4H2,1-2H3,(H,17,18)/t8-,9-,10+,11-/m1/s1
InChIKeyAOFJPWBHGXBNTE-CHWFTXMASA-N
MW264.28 g/mol
LogP1.02
Rot. Bonds2

About (1R,2S,3R,4R)-3-(3,5-dimethylpyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2S,3R,4R)-3-(3,5-dimethylpyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124717951) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-(3,5-dimethylpyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-(3,5-dimethylpyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124717951
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(1R,2S,3R,4R)-3-(3,5-dimethylpyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(C)n(C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)n1
InChIInChI=1S/C13H16N2O4/c1-6-5-7(2)15(14-6)12(16)10-8-3-4-9(19-8)11(10)13(17)18/h5,8-11H,3-4H2,1-2H3,(H,17,18)/t8-,9-,10+,11-/m1/s1
InChIKeyAOFJPWBHGXBNTE-CHWFTXMASA-N
XLogP1.02
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-(3,5-dimethylpyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-(3,5-dimethylpyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 124717951) is (1R,2S,3R,4R)-3-(3,5-dimethylpyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-(3,5-dimethylpyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-(3,5-dimethylpyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1cc(C)n(C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)n1.
What is the InChIKey of (1R,2S,3R,4R)-3-(3,5-dimethylpyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is AOFJPWBHGXBNTE-CHWFTXMASA-N. The full InChI is InChI=1S/C13H16N2O4/c1-6-5-7(2)15(14-6)12(16)10-8-3-4-9(19-8)11(10)13(17)18/h5,8-11H,3-4H2,1-2H3,(H,17,18)/t8-,9-,10+,11-/m1/s1.
What are the key properties of (1R,2S,3R,4R)-3-(3,5-dimethylpyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3R,4R)-3-(3,5-dimethylpyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-(3,5-dimethylpyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124717951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).