tert-butyl N-[1-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate

C12H13F3N4O2S — CID 176658808

IUPACtert-butyl N-[1-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn(-c2nccs2)c1C(F)(F)F
InChIInChI=1S/C12H13F3N4O2S/c1-11(2,3)21-10(20)18-7-6-17-19(8(7)12(13,14)15)9-16-4-5-22-9/h4-6H,1-3H3,(H,18,20)
InChIKeySZALNUAUEMRVST-UHFFFAOYSA-N
MW334.32 g/mol
LogP3.69
Rot. Bonds2

About tert-butyl N-[1-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate

tert-butyl N-[1-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate (PubChem CID 176658808) has the molecular formula C12H13F3N4O2S and a molecular weight of 334.32 g/mol. Its IUPAC name is tert-butyl N-[1-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate
PubChem CID176658808
Molecular FormulaC12H13F3N4O2S
Molecular Weight334.32 g/mol
Exact Mass334.07
IUPAC Nametert-butyl N-[1-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn(-c2nccs2)c1C(F)(F)F
InChIInChI=1S/C12H13F3N4O2S/c1-11(2,3)21-10(20)18-7-6-17-19(8(7)12(13,14)15)9-16-4-5-22-9/h4-6H,1-3H3,(H,18,20)
InChIKeySZALNUAUEMRVST-UHFFFAOYSA-N
XLogP3.69
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate 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 tert-butyl N-[1-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate (CID 176658808) is tert-butyl N-[1-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cnn(-c2nccs2)c1C(F)(F)F.
What is the InChIKey of tert-butyl N-[1-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
The InChIKey is SZALNUAUEMRVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O2S/c1-11(2,3)21-10(20)18-7-6-17-19(8(7)12(13,14)15)9-16-4-5-22-9/h4-6H,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[1-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
tert-butyl N-[1-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate has a molecular weight of 334.32 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 176658808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).