N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,4,5-triethoxybenzamide

C27H31N5O5 — CID 41231760

IUPACN-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NCCn2ncc3c(=O)n(Cc4ccccc4)cnc32)cc(OCC)c1OCC
InChIInChI=1S/C27H31N5O5/c1-4-35-22-14-20(15-23(36-5-2)24(22)37-6-3)26(33)28-12-13-32-25-21(16-30-32)27(34)31(18-29-25)17-19-10-8-7-9-11-19/h7-11,14-16,18H,4-6,12-13,17H2,1-3H3,(H,28,33)
InChIKeyKCJVKQPMNQABQI-UHFFFAOYSA-N
MW505.58 g/mol
LogP3.27
Rot. Bonds12

About N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,4,5-triethoxybenzamide

N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,4,5-triethoxybenzamide (PubChem CID 41231760) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,4,5-triethoxybenzamide
PubChem CID41231760
Molecular FormulaC27H31N5O5
Molecular Weight505.58 g/mol
Exact Mass505.23
IUPAC NameN-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NCCn2ncc3c(=O)n(Cc4ccccc4)cnc32)cc(OCC)c1OCC
InChIInChI=1S/C27H31N5O5/c1-4-35-22-14-20(15-23(36-5-2)24(22)37-6-3)26(33)28-12-13-32-25-21(16-30-32)27(34)31(18-29-25)17-19-10-8-7-9-11-19/h7-11,14-16,18H,4-6,12-13,17H2,1-3H3,(H,28,33)
InChIKeyKCJVKQPMNQABQI-UHFFFAOYSA-N
XLogP3.27
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3,4,5-triethoxy-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391840
N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-ethoxynaphthalene-1-carboxamide
CID 41231862
3,4-diethoxy-N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391432
N-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 41232246
4-methyl-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391959
3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391960
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]-4-methoxybenzamide
CID 42391147
N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-methoxybenzamide
CID 42391146
3-methoxy-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908414
N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclopropanecarboxamide
CID 41231661
4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391597

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,4,5-triethoxybenzamide (CID 41231760) is N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)NCCn2ncc3c(=O)n(Cc4ccccc4)cnc32)cc(OCC)c1OCC.
What is the InChIKey of N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,4,5-triethoxybenzamide?
The InChIKey is KCJVKQPMNQABQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-4-35-22-14-20(15-23(36-5-2)24(22)37-6-3)26(33)28-12-13-32-25-21(16-30-32)27(34)31(18-29-25)17-19-10-8-7-9-11-19/h7-11,14-16,18H,4-6,12-13,17H2,1-3H3,(H,28,33).
What are the key properties of N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,4,5-triethoxybenzamide?
N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,4,5-triethoxybenzamide has a molecular weight of 505.58 g/mol, XLogP of 3.27, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 41231760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).