3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylpyrazole-4-carbaldehyde

C14H12N4O2S — CID 63801876

IUPAC3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylpyrazole-4-carbaldehyde
SMILESCc1nnc(Sc2c(C=O)c(C)nn2-c2ccccc2)o1
InChIInChI=1S/C14H12N4O2S/c1-9-12(8-19)13(21-14-16-15-10(2)20-14)18(17-9)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyQKVVWJZJPFSYOF-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.84
Rot. Bonds4

About 3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylpyrazole-4-carbaldehyde

3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylpyrazole-4-carbaldehyde (PubChem CID 63801876) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylpyrazole-4-carbaldehyde
PubChem CID63801876
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylpyrazole-4-carbaldehyde
SMILESCc1nnc(Sc2c(C=O)c(C)nn2-c2ccccc2)o1
InChIInChI=1S/C14H12N4O2S/c1-9-12(8-19)13(21-14-16-15-10(2)20-14)18(17-9)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyQKVVWJZJPFSYOF-UHFFFAOYSA-N
XLogP2.84
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylpyrazole-4-carbaldehyde (CID 63801876) is 3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylpyrazole-4-carbaldehyde is Cc1nnc(Sc2c(C=O)c(C)nn2-c2ccccc2)o1.
What is the InChIKey of 3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is QKVVWJZJPFSYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-9-12(8-19)13(21-14-16-15-10(2)20-14)18(17-9)11-6-4-3-5-7-11/h3-8H,1-2H3.
What are the key properties of 3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylpyrazole-4-carbaldehyde?
3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 300.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 63801876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).