N-[(1S)-1-(2-bromo-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C11H10BrF3N4OS — CID 169262944

IUPACN-[(1S)-1-(2-bromo-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1cnc(Br)s1
InChIInChI=1S/C11H10BrF3N4OS/c1-5(7-4-16-10(12)21-7)17-9(20)6-3-8(11(13,14)15)18-19(6)2/h3-5H,1-2H3,(H,17,20)/t5-/m0/s1
InChIKeyYOZPVAQXFGKMHG-YFKPBYRVSA-N
MW383.19 g/mol
LogP3.15
Rot. Bonds3

About N-[(1S)-1-(2-bromo-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(1S)-1-(2-bromo-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 169262944) has the molecular formula C11H10BrF3N4OS and a molecular weight of 383.19 g/mol. Its IUPAC name is N-[(1S)-1-(2-bromo-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-bromo-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID169262944
Molecular FormulaC11H10BrF3N4OS
Molecular Weight383.19 g/mol
Exact Mass381.97
IUPAC NameN-[(1S)-1-(2-bromo-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1cnc(Br)s1
InChIInChI=1S/C11H10BrF3N4OS/c1-5(7-4-16-10(12)21-7)17-9(20)6-3-8(11(13,14)15)18-19(6)2/h3-5H,1-2H3,(H,17,20)/t5-/m0/s1
InChIKeyYOZPVAQXFGKMHG-YFKPBYRVSA-N
XLogP3.15
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromo-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(2-bromo-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 169262944) is N-[(1S)-1-(2-bromo-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2-bromo-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(2-bromo-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1cnc(Br)s1.
What is the InChIKey of N-[(1S)-1-(2-bromo-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is YOZPVAQXFGKMHG-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H10BrF3N4OS/c1-5(7-4-16-10(12)21-7)17-9(20)6-3-8(11(13,14)15)18-19(6)2/h3-5H,1-2H3,(H,17,20)/t5-/m0/s1.
What are the key properties of N-[(1S)-1-(2-bromo-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(1S)-1-(2-bromo-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 383.19 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-bromo-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 169262944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).