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

C12H16N4O2 — CID 54959353

IUPAC3,5-dimethyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde
SMILESCCCc1noc(Cn2nc(C)c(C=O)c2C)n1
InChIInChI=1S/C12H16N4O2/c1-4-5-11-13-12(18-15-11)6-16-9(3)10(7-17)8(2)14-16/h7H,4-6H2,1-3H3
InChIKeyRNHGNFXRKJRVTN-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.70
Rot. Bonds5

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

3,5-dimethyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde (PubChem CID 54959353) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3,5-dimethyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3,5-dimethyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde
PubChem CID54959353
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3,5-dimethyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde
SMILESCCCc1noc(Cn2nc(C)c(C=O)c2C)n1
InChIInChI=1S/C12H16N4O2/c1-4-5-11-13-12(18-15-11)6-16-9(3)10(7-17)8(2)14-16/h7H,4-6H2,1-3H3
InChIKeyRNHGNFXRKJRVTN-UHFFFAOYSA-N
XLogP1.70
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde?
The IUPAC name of 3,5-dimethyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde (CID 54959353) is 3,5-dimethyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 3,5-dimethyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 3,5-dimethyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde is CCCc1noc(Cn2nc(C)c(C=O)c2C)n1.
What is the InChIKey of 3,5-dimethyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde?
The InChIKey is RNHGNFXRKJRVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-4-5-11-13-12(18-15-11)6-16-9(3)10(7-17)8(2)14-16/h7H,4-6H2,1-3H3.
What are the key properties of 3,5-dimethyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde?
3,5-dimethyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde has a molecular weight of 248.29 g/mol, XLogP of 1.70, 5 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-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 54959353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).