N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide

C26H22Br2N6O — CID 19487188

IUPACN-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1ccc(-c2ccnc3c2c(C)nn3CC(=O)Nc2nn(Cc3ccc(Br)cc3)cc2Br)cc1
InChIInChI=1S/C26H22Br2N6O/c1-16-3-7-19(8-4-16)21-11-12-29-26-24(21)17(2)31-34(26)15-23(35)30-25-22(28)14-33(32-25)13-18-5-9-20(27)10-6-18/h3-12,14H,13,15H2,1-2H3,(H,30,32,35)
InChIKeyDSEAADWBCGYMLW-UHFFFAOYSA-N
MW594.31 g/mol
LogP6.12
Rot. Bonds6

About N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide

N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide (PubChem CID 19487188) has the molecular formula C26H22Br2N6O and a molecular weight of 594.31 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
PubChem CID19487188
Molecular FormulaC26H22Br2N6O
Molecular Weight594.31 g/mol
Exact Mass592.02
IUPAC NameN-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1ccc(-c2ccnc3c2c(C)nn3CC(=O)Nc2nn(Cc3ccc(Br)cc3)cc2Br)cc1
InChIInChI=1S/C26H22Br2N6O/c1-16-3-7-19(8-4-16)21-11-12-29-26-24(21)17(2)31-34(26)15-23(35)30-25-22(28)14-33(32-25)13-18-5-9-20(27)10-6-18/h3-12,14H,13,15H2,1-2H3,(H,30,32,35)
InChIKeyDSEAADWBCGYMLW-UHFFFAOYSA-N
XLogP6.12
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.31
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-bromophenyl)methyl]-4-chloropyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19469908
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19482172
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19485052
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19484919
N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19489246
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19487060
N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19482110
N-(2,6-dimethylphenyl)-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19485302
2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 19487000
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19485065
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19506098

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
The IUPAC name of N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide (CID 19487188) is N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide.
What is the SMILES notation for N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
The canonical SMILES for N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide is Cc1ccc(-c2ccnc3c2c(C)nn3CC(=O)Nc2nn(Cc3ccc(Br)cc3)cc2Br)cc1.
What is the InChIKey of N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
The InChIKey is DSEAADWBCGYMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Br2N6O/c1-16-3-7-19(8-4-16)21-11-12-29-26-24(21)17(2)31-34(26)15-23(35)30-25-22(28)14-33(32-25)13-18-5-9-20(27)10-6-18/h3-12,14H,13,15H2,1-2H3,(H,30,32,35).
What are the key properties of N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide has a molecular weight of 594.31 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 19487188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).