2-(4-methyl-1,3-thiazol-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile

C12H9F3N4OS — CID 47569809

IUPAC2-(4-methyl-1,3-thiazol-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile
SMILESCc1csc(C(C#N)C(=O)c2cn(C)nc2C(F)(F)F)n1
InChIInChI=1S/C12H9F3N4OS/c1-6-5-21-11(17-6)7(3-16)9(20)8-4-19(2)18-10(8)12(13,14)15/h4-5,7H,1-2H3
InChIKeyYADSMIBNSIBLKV-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.69
Rot. Bonds3

About 2-(4-methyl-1,3-thiazol-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile

2-(4-methyl-1,3-thiazol-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile (PubChem CID 47569809) has the molecular formula C12H9F3N4OS and a molecular weight of 314.29 g/mol. Its IUPAC name is 2-(4-methyl-1,3-thiazol-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-methyl-1,3-thiazol-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile
PubChem CID47569809
Molecular FormulaC12H9F3N4OS
Molecular Weight314.29 g/mol
Exact Mass314.04
IUPAC Name2-(4-methyl-1,3-thiazol-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile
SMILESCc1csc(C(C#N)C(=O)c2cn(C)nc2C(F)(F)F)n1
InChIInChI=1S/C12H9F3N4OS/c1-6-5-21-11(17-6)7(3-16)9(20)8-4-19(2)18-10(8)12(13,14)15/h4-5,7H,1-2H3
InChIKeyYADSMIBNSIBLKV-UHFFFAOYSA-N
XLogP2.69
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-methyl-1,3-thiazol-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile 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 2-(4-methyl-1,3-thiazol-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile?
The IUPAC name of 2-(4-methyl-1,3-thiazol-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile (CID 47569809) is 2-(4-methyl-1,3-thiazol-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-methyl-1,3-thiazol-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile?
The canonical SMILES for 2-(4-methyl-1,3-thiazol-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile is Cc1csc(C(C#N)C(=O)c2cn(C)nc2C(F)(F)F)n1.
What is the InChIKey of 2-(4-methyl-1,3-thiazol-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile?
The InChIKey is YADSMIBNSIBLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4OS/c1-6-5-21-11(17-6)7(3-16)9(20)8-4-19(2)18-10(8)12(13,14)15/h4-5,7H,1-2H3.
What are the key properties of 2-(4-methyl-1,3-thiazol-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile?
2-(4-methyl-1,3-thiazol-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile has a molecular weight of 314.29 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-thiazol-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile is sourced from PubChem (CID 47569809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).