4-chloro-N,1-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C12H12ClF3N4OS — CID 50960355

IUPAC4-chloro-N,1-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(c1nccs1)N(C)C(=O)c1c(Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H12ClF3N4OS/c1-6(10-17-4-5-22-10)19(2)11(21)8-7(13)9(12(14,15)16)18-20(8)3/h4-6H,1-3H3
InChIKeyXPLMIDKCNVGIIV-UHFFFAOYSA-N
MW352.77 g/mol
LogP3.38
Rot. Bonds3

About 4-chloro-N,1-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

4-chloro-N,1-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 50960355) has the molecular formula C12H12ClF3N4OS and a molecular weight of 352.77 g/mol. Its IUPAC name is 4-chloro-N,1-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N,1-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID50960355
Molecular FormulaC12H12ClF3N4OS
Molecular Weight352.77 g/mol
Exact Mass352.04
IUPAC Name4-chloro-N,1-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(c1nccs1)N(C)C(=O)c1c(Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H12ClF3N4OS/c1-6(10-17-4-5-22-10)19(2)11(21)8-7(13)9(12(14,15)16)18-20(8)3/h4-6H,1-3H3
InChIKeyXPLMIDKCNVGIIV-UHFFFAOYSA-N
XLogP3.38
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,1-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N,1-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 50960355) is 4-chloro-N,1-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N,1-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N,1-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(c1nccs1)N(C)C(=O)c1c(Cl)c(C(F)(F)F)nn1C.
What is the InChIKey of 4-chloro-N,1-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is XPLMIDKCNVGIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N4OS/c1-6(10-17-4-5-22-10)19(2)11(21)8-7(13)9(12(14,15)16)18-20(8)3/h4-6H,1-3H3.
What are the key properties of 4-chloro-N,1-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-chloro-N,1-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 352.77 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,1-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 50960355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).