N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide

C23H22ClN5O4 — CID 42391154

IUPACN-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc(Cl)c4)cnc32)c1OC
InChIInChI=1S/C23H22ClN5O4/c1-32-19-8-4-7-17(20(19)33-2)22(30)25-9-10-29-21-18(12-27-29)23(31)28(14-26-21)13-15-5-3-6-16(24)11-15/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,30)
InChIKeyZURSVNOBOCQNHK-UHFFFAOYSA-N
MW467.91 g/mol
LogP2.74
Rot. Bonds8

About N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide

N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide (PubChem CID 42391154) has the molecular formula C23H22ClN5O4 and a molecular weight of 467.91 g/mol. Its IUPAC name is N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide
PubChem CID42391154
Molecular FormulaC23H22ClN5O4
Molecular Weight467.91 g/mol
Exact Mass467.14
IUPAC NameN-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc(Cl)c4)cnc32)c1OC
InChIInChI=1S/C23H22ClN5O4/c1-32-19-8-4-7-17(20(19)33-2)22(30)25-9-10-29-21-18(12-27-29)23(31)28(14-26-21)13-15-5-3-6-16(24)11-15/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,30)
InChIKeyZURSVNOBOCQNHK-UHFFFAOYSA-N
XLogP2.74
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-methoxybenzamide
CID 42391147
N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-methoxybenzamide
CID 42391146
2,3-dimethoxy-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908664
N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
CID 42391174
3,4,5-trimethoxy-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391975
N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide
CID 42391127
5-chloro-N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
CID 42391179
3-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908789
2-methoxy-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908655
2,4-dichloro-N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391446
3,4-dimethoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908564
2-(4-chlorophenyl)-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 40908342

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide?
The IUPAC name of N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide (CID 42391154) is N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide?
The canonical SMILES for N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide is COc1cccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc(Cl)c4)cnc32)c1OC.
What is the InChIKey of N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide?
The InChIKey is ZURSVNOBOCQNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4/c1-32-19-8-4-7-17(20(19)33-2)22(30)25-9-10-29-21-18(12-27-29)23(31)28(14-26-21)13-15-5-3-6-16(24)11-15/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,30).
What are the key properties of N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide?
N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide has a molecular weight of 467.91 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 42391154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).