N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide

C28H28N6O — CID 19481948

IUPACN-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1cccc(-c2ccnc3c2c(C)nn3CC(=O)Nc2cc(C)n(Cc3ccccc3C)n2)c1
InChIInChI=1S/C28H28N6O/c1-18-8-7-11-22(14-18)24-12-13-29-28-27(24)21(4)31-34(28)17-26(35)30-25-15-20(3)33(32-25)16-23-10-6-5-9-19(23)2/h5-15H,16-17H2,1-4H3,(H,30,32,35)
InChIKeyPHCIAKUZWHLLQR-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.22
Rot. Bonds6

About N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide

N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide (PubChem CID 19481948) has the molecular formula C28H28N6O and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide.

Molecular Properties

Compound NameN-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
PubChem CID19481948
Molecular FormulaC28H28N6O
Molecular Weight464.57 g/mol
Exact Mass464.23
IUPAC NameN-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1cccc(-c2ccnc3c2c(C)nn3CC(=O)Nc2cc(C)n(Cc3ccccc3C)n2)c1
InChIInChI=1S/C28H28N6O/c1-18-8-7-11-22(14-18)24-12-13-29-28-27(24)21(4)31-34(28)17-26(35)30-25-15-20(3)33(32-25)16-23-10-6-5-9-19(23)2/h5-15H,16-17H2,1-4H3,(H,30,32,35)
InChIKeyPHCIAKUZWHLLQR-UHFFFAOYSA-N
XLogP5.22
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]acetamide
CID 19470322
N-(3,5-dimethylphenyl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19470273
N-(3,4-dimethylphenyl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19470323
2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19470281
N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19482254
2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 19482266
N-(4-methyl-1,3-benzothiazol-2-yl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19481774
2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)-N-(4-methyl-2-pyridinyl)acetamide
CID 19487510
N-(2,6-dimethylphenyl)-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19485302
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19482027
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19470347
2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide
CID 19487441

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
The IUPAC name of N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide (CID 19481948) is N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide.
What is the SMILES notation for N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
The canonical SMILES for N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide is Cc1cccc(-c2ccnc3c2c(C)nn3CC(=O)Nc2cc(C)n(Cc3ccccc3C)n2)c1.
What is the InChIKey of N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
The InChIKey is PHCIAKUZWHLLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O/c1-18-8-7-11-22(14-18)24-12-13-29-28-27(24)21(4)31-34(28)17-26(35)30-25-15-20(3)33(32-25)16-23-10-6-5-9-19(23)2/h5-15H,16-17H2,1-4H3,(H,30,32,35).
What are the key properties of N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide has a molecular weight of 464.57 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 19481948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).