methyl 2-[[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamoyl]benzoate

C26H23N7O4 — CID 136604540

IUPACmethyl 2-[[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2ccc(C)c(C)c2)c(=O)[nH]1
InChIInChI=1S/C26H23N7O4/c1-14-9-10-17(11-15(14)2)32-22-20(13-27-32)24(35)30-26(29-22)33-21(12-16(3)31-33)28-23(34)18-7-5-6-8-19(18)25(36)37-4/h5-13H,1-4H3,(H,28,34)(H,29,30,35)
InChIKeyFXCYTECZDHEXHE-UHFFFAOYSA-N
MW497.52 g/mol
LogP3.26
Rot. Bonds5

About methyl 2-[[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamoyl]benzoate

methyl 2-[[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamoyl]benzoate (PubChem CID 136604540) has the molecular formula C26H23N7O4 and a molecular weight of 497.52 g/mol. Its IUPAC name is methyl 2-[[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamoyl]benzoate
PubChem CID136604540
Molecular FormulaC26H23N7O4
Molecular Weight497.52 g/mol
Exact Mass497.18
IUPAC Namemethyl 2-[[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2ccc(C)c(C)c2)c(=O)[nH]1
InChIInChI=1S/C26H23N7O4/c1-14-9-10-17(11-15(14)2)32-22-20(13-27-32)24(35)30-26(29-22)33-21(12-16(3)31-33)28-23(34)18-7-5-6-8-19(18)25(36)37-4/h5-13H,1-4H3,(H,28,34)(H,29,30,35)
InChIKeyFXCYTECZDHEXHE-UHFFFAOYSA-N
XLogP3.26
TPSA136.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethylbenzamide
CID 136604453
ethyl N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamate
CID 136604539
N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]naphthalene-1-carboxamide
CID 136603925
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-ethylbutanamide
CID 136604443
5-chloro-2-methoxy-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136603914
N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]naphthalene-1-carboxamide
CID 136604384
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 135881032
(Z)-3-(3,4-dimethoxyphenyl)-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]prop-2-enamide
CID 136604489
N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-nitrobenzamide
CID 136604264
2-chloro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136604575
N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-ethylsulfanylbenzamide
CID 136604083
5-bromo-2-chloro-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136603913

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamoyl]benzoate?
The IUPAC name of methyl 2-[[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamoyl]benzoate (CID 136604540) is methyl 2-[[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 2-[[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 2-[[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamoyl]benzoate is COC(=O)c1ccccc1C(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2ccc(C)c(C)c2)c(=O)[nH]1.
What is the InChIKey of methyl 2-[[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamoyl]benzoate?
The InChIKey is FXCYTECZDHEXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O4/c1-14-9-10-17(11-15(14)2)32-22-20(13-27-32)24(35)30-26(29-22)33-21(12-16(3)31-33)28-23(34)18-7-5-6-8-19(18)25(36)37-4/h5-13H,1-4H3,(H,28,34)(H,29,30,35).
What are the key properties of methyl 2-[[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamoyl]benzoate?
methyl 2-[[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamoyl]benzoate has a molecular weight of 497.52 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamoyl]benzoate is sourced from PubChem (CID 136604540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).