3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1H-pyrazole-5-carbaldehyde

C11H7N3O3 — CID 84761476

IUPAC3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1H-pyrazole-5-carbaldehyde
SMILESO=Cc1cc(-c2ccc3[nH]c(=O)oc3c2)n[nH]1
InChIInChI=1S/C11H7N3O3/c15-5-7-4-9(14-13-7)6-1-2-8-10(3-6)17-11(16)12-8/h1-5H,(H,12,16)(H,13,14)
InChIKeyFYHIVJRCBRLOHZ-UHFFFAOYSA-N
MW229.20 g/mol
LogP1.32
Rot. Bonds2

About 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1H-pyrazole-5-carbaldehyde

3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1H-pyrazole-5-carbaldehyde (PubChem CID 84761476) has the molecular formula C11H7N3O3 and a molecular weight of 229.20 g/mol. Its IUPAC name is 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1H-pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1H-pyrazole-5-carbaldehyde
PubChem CID84761476
Molecular FormulaC11H7N3O3
Molecular Weight229.20 g/mol
Exact Mass229.05
IUPAC Name3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1H-pyrazole-5-carbaldehyde
SMILESO=Cc1cc(-c2ccc3[nH]c(=O)oc3c2)n[nH]1
InChIInChI=1S/C11H7N3O3/c15-5-7-4-9(14-13-7)6-1-2-8-10(3-6)17-11(16)12-8/h1-5H,(H,12,16)(H,13,14)
InChIKeyFYHIVJRCBRLOHZ-UHFFFAOYSA-N
XLogP1.32
TPSA91.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-(2-amino-1,3-thiazol-4-yl)-3H-1,3-benzoxazol-2-one
CID 22693688
6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbaldehyde
CID 116857787
6-pyridin-3-yl-3H-1,3-benzoxazol-2-one
CID 58255623
6-[2-(methylamino)-1,3-oxazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 116832547
3-(3,4-difluorophenyl)-1H-pyrazole-5-carbaldehyde
CID 62111842
6-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 17456976
6-[2-(hydroxymethyl)-6-methylpyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
CID 116893854
4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid
CID 22730479
6-(2-methylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one
CID 116869188
6-(2-amino-4-propan-2-yl-1,3-oxazol-5-yl)-3H-1,3-benzoxazol-2-one
CID 116832176
6-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 84567419
6-(4-sulfanyl-1,3-thiazol-2-yl)-3H-1,3-benzoxazol-2-one
CID 116889686

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1H-pyrazole-5-carbaldehyde?
The IUPAC name of 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1H-pyrazole-5-carbaldehyde (CID 84761476) is 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1H-pyrazole-5-carbaldehyde.
What is the SMILES notation for 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1H-pyrazole-5-carbaldehyde?
The canonical SMILES for 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1H-pyrazole-5-carbaldehyde is O=Cc1cc(-c2ccc3[nH]c(=O)oc3c2)n[nH]1.
What is the InChIKey of 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1H-pyrazole-5-carbaldehyde?
The InChIKey is FYHIVJRCBRLOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O3/c15-5-7-4-9(14-13-7)6-1-2-8-10(3-6)17-11(16)12-8/h1-5H,(H,12,16)(H,13,14).
What are the key properties of 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1H-pyrazole-5-carbaldehyde?
3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1H-pyrazole-5-carbaldehyde has a molecular weight of 229.20 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1H-pyrazole-5-carbaldehyde is sourced from PubChem (CID 84761476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).