2-(3-ethyl-1-methylpyrazol-5-yl)-1,3-benzoxazole-4-carboxylic acid

C14H13N3O3 — CID 81358028

IUPAC2-(3-ethyl-1-methylpyrazol-5-yl)-1,3-benzoxazole-4-carboxylic acid
SMILESCCc1cc(-c2nc3c(C(=O)O)cccc3o2)n(C)n1
InChIInChI=1S/C14H13N3O3/c1-3-8-7-10(17(2)16-8)13-15-12-9(14(18)19)5-4-6-11(12)20-13/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyNGRIIQMKULKZKO-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.49
Rot. Bonds3

About 2-(3-ethyl-1-methylpyrazol-5-yl)-1,3-benzoxazole-4-carboxylic acid

2-(3-ethyl-1-methylpyrazol-5-yl)-1,3-benzoxazole-4-carboxylic acid (PubChem CID 81358028) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-(3-ethyl-1-methylpyrazol-5-yl)-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethyl-1-methylpyrazol-5-yl)-1,3-benzoxazole-4-carboxylic acid
PubChem CID81358028
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name2-(3-ethyl-1-methylpyrazol-5-yl)-1,3-benzoxazole-4-carboxylic acid
SMILESCCc1cc(-c2nc3c(C(=O)O)cccc3o2)n(C)n1
InChIInChI=1S/C14H13N3O3/c1-3-8-7-10(17(2)16-8)13-15-12-9(14(18)19)5-4-6-11(12)20-13/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyNGRIIQMKULKZKO-UHFFFAOYSA-N
XLogP2.49
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1-methylpyrazol-5-yl)-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-(3-ethyl-1-methylpyrazol-5-yl)-1,3-benzoxazole-4-carboxylic acid (CID 81358028) is 2-(3-ethyl-1-methylpyrazol-5-yl)-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-ethyl-1-methylpyrazol-5-yl)-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-(3-ethyl-1-methylpyrazol-5-yl)-1,3-benzoxazole-4-carboxylic acid is CCc1cc(-c2nc3c(C(=O)O)cccc3o2)n(C)n1.
What is the InChIKey of 2-(3-ethyl-1-methylpyrazol-5-yl)-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is NGRIIQMKULKZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-3-8-7-10(17(2)16-8)13-15-12-9(14(18)19)5-4-6-11(12)20-13/h4-7H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-(3-ethyl-1-methylpyrazol-5-yl)-1,3-benzoxazole-4-carboxylic acid?
2-(3-ethyl-1-methylpyrazol-5-yl)-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 271.28 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1-methylpyrazol-5-yl)-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 81358028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).