5-[(3-methyl-1,2-oxazol-4-yl)methyl]-1H-pyrazole-4-carbaldehyde

C9H9N3O2 — CID 96624767

IUPAC5-[(3-methyl-1,2-oxazol-4-yl)methyl]-1H-pyrazole-4-carbaldehyde
SMILESCc1nocc1Cc1[nH]ncc1C=O
InChIInChI=1S/C9H9N3O2/c1-6-7(5-14-12-6)2-9-8(4-13)3-10-11-9/h3-5H,2H2,1H3,(H,10,11)
InChIKeyARJSZQGDJPZFDQ-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.11
Rot. Bonds3

About 5-[(3-methyl-1,2-oxazol-4-yl)methyl]-1H-pyrazole-4-carbaldehyde

5-[(3-methyl-1,2-oxazol-4-yl)methyl]-1H-pyrazole-4-carbaldehyde (PubChem CID 96624767) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 5-[(3-methyl-1,2-oxazol-4-yl)methyl]-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[(3-methyl-1,2-oxazol-4-yl)methyl]-1H-pyrazole-4-carbaldehyde
PubChem CID96624767
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name5-[(3-methyl-1,2-oxazol-4-yl)methyl]-1H-pyrazole-4-carbaldehyde
SMILESCc1nocc1Cc1[nH]ncc1C=O
InChIInChI=1S/C9H9N3O2/c1-6-7(5-14-12-6)2-9-8(4-13)3-10-11-9/h3-5H,2H2,1H3,(H,10,11)
InChIKeyARJSZQGDJPZFDQ-UHFFFAOYSA-N
XLogP1.11
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-1,2-oxazol-4-yl)methyl]-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-[(3-methyl-1,2-oxazol-4-yl)methyl]-1H-pyrazole-4-carbaldehyde (CID 96624767) is 5-[(3-methyl-1,2-oxazol-4-yl)methyl]-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[(3-methyl-1,2-oxazol-4-yl)methyl]-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-[(3-methyl-1,2-oxazol-4-yl)methyl]-1H-pyrazole-4-carbaldehyde is Cc1nocc1Cc1[nH]ncc1C=O.
What is the InChIKey of 5-[(3-methyl-1,2-oxazol-4-yl)methyl]-1H-pyrazole-4-carbaldehyde?
The InChIKey is ARJSZQGDJPZFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-6-7(5-14-12-6)2-9-8(4-13)3-10-11-9/h3-5H,2H2,1H3,(H,10,11).
What are the key properties of 5-[(3-methyl-1,2-oxazol-4-yl)methyl]-1H-pyrazole-4-carbaldehyde?
5-[(3-methyl-1,2-oxazol-4-yl)methyl]-1H-pyrazole-4-carbaldehyde has a molecular weight of 191.19 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-1,2-oxazol-4-yl)methyl]-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 96624767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).