N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide

C28H27BrN6O2 — CID 19506085

IUPACN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCOc1ccc(-c2ccnc3c2c(C)nn3CC(=O)Nc2cccc(Cn3nc(C)c(Br)c3C)c2)cc1
InChIInChI=1S/C28H27BrN6O2/c1-17-26-24(21-8-10-23(37-4)11-9-21)12-13-30-28(26)35(32-17)16-25(36)31-22-7-5-6-20(14-22)15-34-19(3)27(29)18(2)33-34/h5-14H,15-16H2,1-4H3,(H,31,36)
InChIKeyLKUZIBSWVQKXDZ-UHFFFAOYSA-N
MW559.47 g/mol
LogP5.68
Rot. Bonds7

About N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (PubChem CID 19506085) has the molecular formula C28H27BrN6O2 and a molecular weight of 559.47 g/mol. Its IUPAC name is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
PubChem CID19506085
Molecular FormulaC28H27BrN6O2
Molecular Weight559.47 g/mol
Exact Mass558.14
IUPAC NameN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCOc1ccc(-c2ccnc3c2c(C)nn3CC(=O)Nc2cccc(Cn3nc(C)c(Br)c3C)c2)cc1
InChIInChI=1S/C28H27BrN6O2/c1-17-26-24(21-8-10-23(37-4)11-9-21)12-13-30-28(26)35(32-17)16-25(36)31-22-7-5-6-20(14-22)15-34-19(3)27(29)18(2)33-34/h5-14H,15-16H2,1-4H3,(H,31,36)
InChIKeyLKUZIBSWVQKXDZ-UHFFFAOYSA-N
XLogP5.68
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.47
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-acetamidophenyl)-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19505966
2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 19487000
N-(2,6-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19506001
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19505956
2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(morpholin-4-ylmethyl)phenyl]acetamide
CID 19485391
N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19506023
N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19469904
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19505953
N-[1-(4-methoxyphenyl)ethyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19506042
N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19469908
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19525552
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 15943425

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (CID 19506085) is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.
What is the SMILES notation for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The canonical SMILES for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is COc1ccc(-c2ccnc3c2c(C)nn3CC(=O)Nc2cccc(Cn3nc(C)c(Br)c3C)c2)cc1.
What is the InChIKey of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The InChIKey is LKUZIBSWVQKXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN6O2/c1-17-26-24(21-8-10-23(37-4)11-9-21)12-13-30-28(26)35(32-17)16-25(36)31-22-7-5-6-20(14-22)15-34-19(3)27(29)18(2)33-34/h5-14H,15-16H2,1-4H3,(H,31,36).
What are the key properties of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide has a molecular weight of 559.47 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 19506085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).