2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazole-4-carbaldehyde

C10H9N3O3 — CID 123622398

IUPAC2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazole-4-carbaldehyde
SMILESCC(=O)c1ccn(Cc2nc(C=O)co2)n1
InChIInChI=1S/C10H9N3O3/c1-7(15)9-2-3-13(12-9)4-10-11-8(5-14)6-16-10/h2-3,5-6H,4H2,1H3
InChIKeyPYONFVTWYXTSSH-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.93
Rot. Bonds4

About 2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazole-4-carbaldehyde

2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazole-4-carbaldehyde (PubChem CID 123622398) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazole-4-carbaldehyde
PubChem CID123622398
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazole-4-carbaldehyde
SMILESCC(=O)c1ccn(Cc2nc(C=O)co2)n1
InChIInChI=1S/C10H9N3O3/c1-7(15)9-2-3-13(12-9)4-10-11-8(5-14)6-16-10/h2-3,5-6H,4H2,1H3
InChIKeyPYONFVTWYXTSSH-UHFFFAOYSA-N
XLogP0.93
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1,3-oxazole-4-carbaldehyde
CID 83478668
1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]ethanone
CID 123550160
1-[1-(2-methylprop-2-enyl)pyrazol-3-yl]ethanone
CID 131065836
[2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazol-4-yl] N-tert-butyl-N-(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)carbamate
CID 174677708
2,4-bis[2-[(3-aminopyrazol-1-yl)methyl]-1,3-oxazol-4-yl]pentan-3-one
CID 174641025
pentapotassium;gadolinium(3+);bis(1-[[2,4,5-tris[(3-carboxylatopyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3-carboxylate)
CID 11981372
2-methyl-1,3-oxazole-4-carbaldehyde
CID 11073372
1-[2-[(3-aminopyrazol-1-yl)methyl]-1,3-oxazol-5-yl]ethanone
CID 67547293
1-[1-(2-propan-2-ylsulfanylethoxymethyl)pyrazol-3-yl]ethanone
CID 121478255
1-[(5-acetylthiophen-3-yl)methyl]pyrazole-3-carboxamide
CID 70864567
2-(oxan-4-ylmethyl)-1,3-oxazole-4-carbaldehyde
CID 115082442
3-acetylpyridine-2,6-dicarbaldehyde
CID 166844260

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazole-4-carbaldehyde (CID 123622398) is 2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazole-4-carbaldehyde is CC(=O)c1ccn(Cc2nc(C=O)co2)n1.
What is the InChIKey of 2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazole-4-carbaldehyde?
The InChIKey is PYONFVTWYXTSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c1-7(15)9-2-3-13(12-9)4-10-11-8(5-14)6-16-10/h2-3,5-6H,4H2,1H3.
What are the key properties of 2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazole-4-carbaldehyde?
2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazole-4-carbaldehyde has a molecular weight of 219.20 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetylpyrazol-1-yl)methyl]-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 123622398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).