4-tert-butyl-2-[2-(2-methylpyrazol-3-yl)ethenyl]-1,3-thiazole

C13H17N3S — CID 126812048

IUPAC4-tert-butyl-2-[2-(2-methylpyrazol-3-yl)ethenyl]-1,3-thiazole
SMILESCn1nccc1C=Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C13H17N3S/c1-13(2,3)11-9-17-12(15-11)6-5-10-7-8-14-16(10)4/h5-9H,1-4H3
InChIKeyMDDYKTFOLPXOSK-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.34
Rot. Bonds2

About 4-tert-butyl-2-[2-(2-methylpyrazol-3-yl)ethenyl]-1,3-thiazole

4-tert-butyl-2-[2-(2-methylpyrazol-3-yl)ethenyl]-1,3-thiazole (PubChem CID 126812048) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-(2-methylpyrazol-3-yl)ethenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-tert-butyl-2-[2-(2-methylpyrazol-3-yl)ethenyl]-1,3-thiazole
PubChem CID126812048
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name4-tert-butyl-2-[2-(2-methylpyrazol-3-yl)ethenyl]-1,3-thiazole
SMILESCn1nccc1C=Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C13H17N3S/c1-13(2,3)11-9-17-12(15-11)6-5-10-7-8-14-16(10)4/h5-9H,1-4H3
InChIKeyMDDYKTFOLPXOSK-UHFFFAOYSA-N
XLogP3.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[2-(2-methylpyrazol-3-yl)ethenyl]-1,3-thiazole?
The IUPAC name of 4-tert-butyl-2-[2-(2-methylpyrazol-3-yl)ethenyl]-1,3-thiazole (CID 126812048) is 4-tert-butyl-2-[2-(2-methylpyrazol-3-yl)ethenyl]-1,3-thiazole.
What is the SMILES notation for 4-tert-butyl-2-[2-(2-methylpyrazol-3-yl)ethenyl]-1,3-thiazole?
The canonical SMILES for 4-tert-butyl-2-[2-(2-methylpyrazol-3-yl)ethenyl]-1,3-thiazole is Cn1nccc1C=Cc1nc(C(C)(C)C)cs1.
What is the InChIKey of 4-tert-butyl-2-[2-(2-methylpyrazol-3-yl)ethenyl]-1,3-thiazole?
The InChIKey is MDDYKTFOLPXOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-13(2,3)11-9-17-12(15-11)6-5-10-7-8-14-16(10)4/h5-9H,1-4H3.
What are the key properties of 4-tert-butyl-2-[2-(2-methylpyrazol-3-yl)ethenyl]-1,3-thiazole?
4-tert-butyl-2-[2-(2-methylpyrazol-3-yl)ethenyl]-1,3-thiazole has a molecular weight of 247.37 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[2-(2-methylpyrazol-3-yl)ethenyl]-1,3-thiazole is sourced from PubChem (CID 126812048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).