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

C9H6BrF3N4OS — CID 4769965

IUPACN-(5-bromo-1,3-thiazol-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2ncc(Br)s2)cc1C(F)(F)F
InChIInChI=1S/C9H6BrF3N4OS/c1-17-5(9(11,12)13)2-4(16-17)7(18)15-8-14-3-6(10)19-8/h2-3H,1H3,(H,14,15,18)
InChIKeyYVWOFGVKPYGTOJ-UHFFFAOYSA-N
MW355.14 g/mol
LogP2.91
Rot. Bonds2

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

N-(5-bromo-1,3-thiazol-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 4769965) has the molecular formula C9H6BrF3N4OS and a molecular weight of 355.14 g/mol. Its IUPAC name is N-(5-bromo-1,3-thiazol-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-1,3-thiazol-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID4769965
Molecular FormulaC9H6BrF3N4OS
Molecular Weight355.14 g/mol
Exact Mass353.94
IUPAC NameN-(5-bromo-1,3-thiazol-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2ncc(Br)s2)cc1C(F)(F)F
InChIInChI=1S/C9H6BrF3N4OS/c1-17-5(9(11,12)13)2-4(16-17)7(18)15-8-14-3-6(10)19-8/h2-3H,1H3,(H,14,15,18)
InChIKeyYVWOFGVKPYGTOJ-UHFFFAOYSA-N
XLogP2.91
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 4769965) is N-(5-bromo-1,3-thiazol-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(5-bromo-1,3-thiazol-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(5-bromo-1,3-thiazol-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)Nc2ncc(Br)s2)cc1C(F)(F)F.
What is the InChIKey of N-(5-bromo-1,3-thiazol-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is YVWOFGVKPYGTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N4OS/c1-17-5(9(11,12)13)2-4(16-17)7(18)15-8-14-3-6(10)19-8/h2-3H,1H3,(H,14,15,18).
What are the key properties of N-(5-bromo-1,3-thiazol-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
N-(5-bromo-1,3-thiazol-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 355.14 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1,3-thiazol-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 4769965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).