4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]thiadiazole

C13H12N4S — CID 2739313

IUPAC4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]thiadiazole
SMILESCc1cc(C)n(-c2ccc(-c3csnn3)cc2)n1
InChIInChI=1S/C13H12N4S/c1-9-7-10(2)17(15-9)12-5-3-11(4-6-12)13-8-18-16-14-13/h3-8H,1-2H3
InChIKeyLEKDVMBASRESBJ-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.01
Rot. Bonds2

About 4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]thiadiazole

4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]thiadiazole (PubChem CID 2739313) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]thiadiazole.

Molecular Properties

Compound Name4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]thiadiazole
PubChem CID2739313
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]thiadiazole
SMILESCc1cc(C)n(-c2ccc(-c3csnn3)cc2)n1
InChIInChI=1S/C13H12N4S/c1-9-7-10(2)17(15-9)12-5-3-11(4-6-12)13-8-18-16-14-13/h3-8H,1-2H3
InChIKeyLEKDVMBASRESBJ-UHFFFAOYSA-N
XLogP3.01
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]thiadiazole?
The IUPAC name of 4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]thiadiazole (CID 2739313) is 4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]thiadiazole.
What is the SMILES notation for 4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]thiadiazole?
The canonical SMILES for 4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]thiadiazole is Cc1cc(C)n(-c2ccc(-c3csnn3)cc2)n1.
What is the InChIKey of 4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]thiadiazole?
The InChIKey is LEKDVMBASRESBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-9-7-10(2)17(15-9)12-5-3-11(4-6-12)13-8-18-16-14-13/h3-8H,1-2H3.
What are the key properties of 4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]thiadiazole?
4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]thiadiazole has a molecular weight of 256.33 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]thiadiazole is sourced from PubChem (CID 2739313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).