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

C17H17BrN4OS — CID 35324251

IUPAC3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2cccc(Cn3nc(C)c(Br)c3C)c2)s1
InChIInChI=1S/C17H17BrN4OS/c1-10-8-19-17(24-10)20-16(23)14-6-4-5-13(7-14)9-22-12(3)15(18)11(2)21-22/h4-8H,9H2,1-3H3,(H,19,20,23)
InChIKeyNVGRSEBPFZUZJX-UHFFFAOYSA-N
MW405.32 g/mol
LogP4.33
Rot. Bonds4

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

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 35324251) 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-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID35324251
Molecular FormulaC17H17BrN4OS
Molecular Weight405.32 g/mol
Exact Mass404.03
IUPAC Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2cccc(Cn3nc(C)c(Br)c3C)c2)s1
InChIInChI=1S/C17H17BrN4OS/c1-10-8-19-17(24-10)20-16(23)14-6-4-5-13(7-14)9-22-12(3)15(18)11(2)21-22/h4-8H,9H2,1-3H3,(H,19,20,23)
InChIKeyNVGRSEBPFZUZJX-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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Related Compounds

N-(5-methyl-1,3-thiazol-2-yl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 52730864
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide
CID 19394333
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-methyl-2-pyridinyl)benzamide
CID 35324154
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 35324266
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide
CID 5211677
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19283987
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19336255
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]benzamide
CID 19340555
N-(1-benzyl-4-chloropyrazol-3-yl)-3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 19400714
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide
CID 19408561
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]benzamide
CID 19296466
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-ethylpyrazole-4-carboxamide
CID 19281060

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 35324251) is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is Cc1cnc(NC(=O)c2cccc(Cn3nc(C)c(Br)c3C)c2)s1.
What is the InChIKey of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is NVGRSEBPFZUZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4OS/c1-10-8-19-17(24-10)20-16(23)14-6-4-5-13(7-14)9-22-12(3)15(18)11(2)21-22/h4-8H,9H2,1-3H3,(H,19,20,23).
What are the key properties of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-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-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 35324251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).