2-(1-pyrazol-1-ylethyl)-1,3-benzoxazole-4-carboxylic acid

C13H11N3O3 — CID 114040747

IUPAC2-(1-pyrazol-1-ylethyl)-1,3-benzoxazole-4-carboxylic acid
SMILESCC(c1nc2c(C(=O)O)cccc2o1)n1cccn1
InChIInChI=1S/C13H11N3O3/c1-8(16-7-3-6-14-16)12-15-11-9(13(17)18)4-2-5-10(11)19-12/h2-8H,1H3,(H,17,18)
InChIKeyZNNKBABXNYBSER-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.33
Rot. Bonds3

About 2-(1-pyrazol-1-ylethyl)-1,3-benzoxazole-4-carboxylic acid

2-(1-pyrazol-1-ylethyl)-1,3-benzoxazole-4-carboxylic acid (PubChem CID 114040747) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-(1-pyrazol-1-ylethyl)-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-pyrazol-1-ylethyl)-1,3-benzoxazole-4-carboxylic acid
PubChem CID114040747
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name2-(1-pyrazol-1-ylethyl)-1,3-benzoxazole-4-carboxylic acid
SMILESCC(c1nc2c(C(=O)O)cccc2o1)n1cccn1
InChIInChI=1S/C13H11N3O3/c1-8(16-7-3-6-14-16)12-15-11-9(13(17)18)4-2-5-10(11)19-12/h2-8H,1H3,(H,17,18)
InChIKeyZNNKBABXNYBSER-UHFFFAOYSA-N
XLogP2.33
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-pyrazol-1-ylethyl)-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-(1-pyrazol-1-ylethyl)-1,3-benzoxazole-4-carboxylic acid (CID 114040747) is 2-(1-pyrazol-1-ylethyl)-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-(1-pyrazol-1-ylethyl)-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-(1-pyrazol-1-ylethyl)-1,3-benzoxazole-4-carboxylic acid is CC(c1nc2c(C(=O)O)cccc2o1)n1cccn1.
What is the InChIKey of 2-(1-pyrazol-1-ylethyl)-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is ZNNKBABXNYBSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-8(16-7-3-6-14-16)12-15-11-9(13(17)18)4-2-5-10(11)19-12/h2-8H,1H3,(H,17,18).
What are the key properties of 2-(1-pyrazol-1-ylethyl)-1,3-benzoxazole-4-carboxylic acid?
2-(1-pyrazol-1-ylethyl)-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 257.25 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pyrazol-1-ylethyl)-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 114040747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).