N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-(4-methylphenoxy)acetamide

C25H23N7O3 — CID 135880890

IUPACN-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3cccc(C)c3)c(=O)[nH]2)cc1
InChIInChI=1S/C25H23N7O3/c1-15-7-9-19(10-8-15)35-14-22(33)27-21-12-17(3)30-32(21)25-28-23-20(24(34)29-25)13-26-31(23)18-6-4-5-16(2)11-18/h4-13H,14H2,1-3H3,(H,27,33)(H,28,29,34)
InChIKeyVDIMQYZRJGWVEL-UHFFFAOYSA-N
MW469.51 g/mol
LogP3.24
Rot. Bonds6

About N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-(4-methylphenoxy)acetamide

N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-(4-methylphenoxy)acetamide (PubChem CID 135880890) has the molecular formula C25H23N7O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-(4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-(4-methylphenoxy)acetamide
PubChem CID135880890
Molecular FormulaC25H23N7O3
Molecular Weight469.51 g/mol
Exact Mass469.19
IUPAC NameN-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3cccc(C)c3)c(=O)[nH]2)cc1
InChIInChI=1S/C25H23N7O3/c1-15-7-9-19(10-8-15)35-14-22(33)27-21-12-17(3)30-32(21)25-28-23-20(24(34)29-25)13-26-31(23)18-6-4-5-16(2)11-18/h4-13H,14H2,1-3H3,(H,27,33)(H,28,29,34)
InChIKeyVDIMQYZRJGWVEL-UHFFFAOYSA-N
XLogP3.24
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methylphenoxy)acetamide
CID 135880920
N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-phenoxyacetamide
CID 135880839
N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-fluorophenoxy)acetamide
CID 135880922
N-[5-methyl-2-[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 135885859
N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-4-phenylbutanamide
CID 136603936
2-(4-ethoxyphenoxy)-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
CID 136604608
2-(4-ethoxyphenyl)-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
CID 136603930
N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-methylbenzamide
CID 136603986
N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2,4-dichlorophenoxy)acetamide
CID 136604165
N-[5-methyl-2-[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-4-phenylbutanamide
CID 136630533
N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 136603949
2-(1H-indol-3-yl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-oxoacetamide
CID 135880901

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-(4-methylphenoxy)acetamide?
The IUPAC name of N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-(4-methylphenoxy)acetamide (CID 135880890) is N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-(4-methylphenoxy)acetamide.
What is the SMILES notation for N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-(4-methylphenoxy)acetamide?
The canonical SMILES for N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-(4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3cccc(C)c3)c(=O)[nH]2)cc1.
What is the InChIKey of N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-(4-methylphenoxy)acetamide?
The InChIKey is VDIMQYZRJGWVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O3/c1-15-7-9-19(10-8-15)35-14-22(33)27-21-12-17(3)30-32(21)25-28-23-20(24(34)29-25)13-26-31(23)18-6-4-5-16(2)11-18/h4-13H,14H2,1-3H3,(H,27,33)(H,28,29,34).
What are the key properties of N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-(4-methylphenoxy)acetamide?
N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-(4-methylphenoxy)acetamide has a molecular weight of 469.51 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 135880890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).