3,5-dimethyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde

C12H16N4O2 — CID 54959930

IUPAC3,5-dimethyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde
SMILESCc1nn(Cc2nc(C(C)C)no2)c(C)c1C=O
InChIInChI=1S/C12H16N4O2/c1-7(2)12-13-11(18-15-12)5-16-9(4)10(6-17)8(3)14-16/h6-7H,5H2,1-4H3
InChIKeyXPKAZOZPNMQUMN-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.87
Rot. Bonds4

About 3,5-dimethyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde

3,5-dimethyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde (PubChem CID 54959930) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3,5-dimethyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3,5-dimethyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde
PubChem CID54959930
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3,5-dimethyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde
SMILESCc1nn(Cc2nc(C(C)C)no2)c(C)c1C=O
InChIInChI=1S/C12H16N4O2/c1-7(2)12-13-11(18-15-12)5-16-9(4)10(6-17)8(3)14-16/h6-7H,5H2,1-4H3
InChIKeyXPKAZOZPNMQUMN-UHFFFAOYSA-N
XLogP1.87
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,5-dimethyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde?
The IUPAC name of 3,5-dimethyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde (CID 54959930) is 3,5-dimethyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 3,5-dimethyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 3,5-dimethyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde is Cc1nn(Cc2nc(C(C)C)no2)c(C)c1C=O.
What is the InChIKey of 3,5-dimethyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde?
The InChIKey is XPKAZOZPNMQUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-7(2)12-13-11(18-15-12)5-16-9(4)10(6-17)8(3)14-16/h6-7H,5H2,1-4H3.
What are the key properties of 3,5-dimethyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde?
3,5-dimethyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde has a molecular weight of 248.29 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 54959930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).