1-methyl-3-(1,2-oxazol-3-ylmethyl)pyrazole-4-carbaldehyde

C9H9N3O2 — CID 96624768

IUPAC1-methyl-3-(1,2-oxazol-3-ylmethyl)pyrazole-4-carbaldehyde
SMILESCn1cc(C=O)c(Cc2ccon2)n1
InChIInChI=1S/C9H9N3O2/c1-12-5-7(6-13)9(10-12)4-8-2-3-14-11-8/h2-3,5-6H,4H2,1H3
InChIKeyUAEHATUVCPRMRC-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.81
Rot. Bonds3

About 1-methyl-3-(1,2-oxazol-3-ylmethyl)pyrazole-4-carbaldehyde

1-methyl-3-(1,2-oxazol-3-ylmethyl)pyrazole-4-carbaldehyde (PubChem CID 96624768) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 1-methyl-3-(1,2-oxazol-3-ylmethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-methyl-3-(1,2-oxazol-3-ylmethyl)pyrazole-4-carbaldehyde
PubChem CID96624768
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name1-methyl-3-(1,2-oxazol-3-ylmethyl)pyrazole-4-carbaldehyde
SMILESCn1cc(C=O)c(Cc2ccon2)n1
InChIInChI=1S/C9H9N3O2/c1-12-5-7(6-13)9(10-12)4-8-2-3-14-11-8/h2-3,5-6H,4H2,1H3
InChIKeyUAEHATUVCPRMRC-UHFFFAOYSA-N
XLogP0.81
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1,2-oxazol-3-ylmethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-methyl-3-(1,2-oxazol-3-ylmethyl)pyrazole-4-carbaldehyde (CID 96624768) is 1-methyl-3-(1,2-oxazol-3-ylmethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-methyl-3-(1,2-oxazol-3-ylmethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-methyl-3-(1,2-oxazol-3-ylmethyl)pyrazole-4-carbaldehyde is Cn1cc(C=O)c(Cc2ccon2)n1.
What is the InChIKey of 1-methyl-3-(1,2-oxazol-3-ylmethyl)pyrazole-4-carbaldehyde?
The InChIKey is UAEHATUVCPRMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-12-5-7(6-13)9(10-12)4-8-2-3-14-11-8/h2-3,5-6H,4H2,1H3.
What are the key properties of 1-methyl-3-(1,2-oxazol-3-ylmethyl)pyrazole-4-carbaldehyde?
1-methyl-3-(1,2-oxazol-3-ylmethyl)pyrazole-4-carbaldehyde has a molecular weight of 191.19 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1,2-oxazol-3-ylmethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 96624768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).