2-(3,4-dimethoxyphenyl)-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]acetamide

C25H22FN7O4 — CID 136604286

IUPAC2-(3,4-dimethoxyphenyl)-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]acetamide
SMILESCOc1ccc(CC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C25H22FN7O4/c1-14-10-21(28-22(34)12-15-4-9-19(36-2)20(11-15)37-3)33(31-14)25-29-23-18(24(35)30-25)13-27-32(23)17-7-5-16(26)6-8-17/h4-11,13H,12H2,1-3H3,(H,28,34)(H,29,30,35)
InChIKeyOBCGOZQURVLDLT-UHFFFAOYSA-N
MW503.49 g/mol
LogP2.94
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]acetamide

2-(3,4-dimethoxyphenyl)-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]acetamide (PubChem CID 136604286) has the molecular formula C25H22FN7O4 and a molecular weight of 503.49 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]acetamide
PubChem CID136604286
Molecular FormulaC25H22FN7O4
Molecular Weight503.49 g/mol
Exact Mass503.17
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]acetamide
SMILESCOc1ccc(CC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C25H22FN7O4/c1-14-10-21(28-22(34)12-15-4-9-19(36-2)20(11-15)37-3)33(31-14)25-29-23-18(24(35)30-25)13-27-32(23)17-7-5-16(26)6-8-17/h4-11,13H,12H2,1-3H3,(H,28,34)(H,29,30,35)
InChIKeyOBCGOZQURVLDLT-UHFFFAOYSA-N
XLogP2.94
TPSA128.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-[[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]amino]-4-oxobutanoate
CID 136604319
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-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 136604309
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-nitrophenyl)acetamide
CID 136604503
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
3-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136604251
(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-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]butanamide
CID 136604093
2-(3-methoxyphenyl)-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
CID 136604648
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-(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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]acetamide (CID 136604286) is 2-(3,4-dimethoxyphenyl)-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]acetamide is COc1ccc(CC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]acetamide?
The InChIKey is OBCGOZQURVLDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O4/c1-14-10-21(28-22(34)12-15-4-9-19(36-2)20(11-15)37-3)33(31-14)25-29-23-18(24(35)30-25)13-27-32(23)17-7-5-16(26)6-8-17/h4-11,13H,12H2,1-3H3,(H,28,34)(H,29,30,35).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]acetamide?
2-(3,4-dimethoxyphenyl)-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]acetamide has a molecular weight of 503.49 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]acetamide is sourced from PubChem (CID 136604286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).