3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide

C17H17BrN4OS — CID 1223459

IUPAC3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1csc(NC(=O)c2cccc(Cn3nc(C)c(Br)c3C)c2)n1
InChIInChI=1S/C17H17BrN4OS/c1-10-9-24-17(19-10)20-16(23)14-6-4-5-13(7-14)8-22-12(3)15(18)11(2)21-22/h4-7,9H,8H2,1-3H3,(H,19,20,23)
InChIKeyYNSYHPZQIBRRHI-UHFFFAOYSA-N
MW405.32 g/mol
LogP4.33
Rot. Bonds4

About 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 1223459) has the molecular formula C17H17BrN4OS and a molecular weight of 405.32 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID1223459
Molecular FormulaC17H17BrN4OS
Molecular Weight405.32 g/mol
Exact Mass404.03
IUPAC Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1csc(NC(=O)c2cccc(Cn3nc(C)c(Br)c3C)c2)n1
InChIInChI=1S/C17H17BrN4OS/c1-10-9-24-17(19-10)20-16(23)14-6-4-5-13(7-14)8-22-12(3)15(18)11(2)21-22/h4-7,9H,8H2,1-3H3,(H,19,20,23)
InChIKeyYNSYHPZQIBRRHI-UHFFFAOYSA-N
XLogP4.33
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide (CID 1223459) is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide is Cc1csc(NC(=O)c2cccc(Cn3nc(C)c(Br)c3C)c2)n1.
What is the InChIKey of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is YNSYHPZQIBRRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4OS/c1-10-9-24-17(19-10)20-16(23)14-6-4-5-13(7-14)8-22-12(3)15(18)11(2)21-22/h4-7,9H,8H2,1-3H3,(H,19,20,23).
What are the key properties of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide?
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 405.32 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 1223459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).