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

C22H20ClN5O3 — CID 41231814

IUPACN-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21
InChIInChI=1S/C22H20ClN5O3/c1-31-19-8-7-16(23)11-17(19)21(29)24-9-10-28-20-18(12-26-28)22(30)27(14-25-20)13-15-5-3-2-4-6-15/h2-8,11-12,14H,9-10,13H2,1H3,(H,24,29)
InChIKeyYWVNDZFRYYCKES-UHFFFAOYSA-N
MW437.89 g/mol
LogP2.73
Rot. Bonds7

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

N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxybenzamide (PubChem CID 41231814) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxybenzamide
PubChem CID41231814
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC NameN-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21
InChIInChI=1S/C22H20ClN5O3/c1-31-19-8-7-16(23)11-17(19)21(29)24-9-10-28-20-18(12-26-28)22(30)27(14-25-20)13-15-5-3-2-4-6-15/h2-8,11-12,14H,9-10,13H2,1H3,(H,24,29)
InChIKeyYWVNDZFRYYCKES-UHFFFAOYSA-N
XLogP2.73
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxybenzamide?
The IUPAC name of N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxybenzamide (CID 41231814) is N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxybenzamide.
What is the SMILES notation for N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxybenzamide?
The canonical SMILES for N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21.
What is the InChIKey of N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxybenzamide?
The InChIKey is YWVNDZFRYYCKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c1-31-19-8-7-16(23)11-17(19)21(29)24-9-10-28-20-18(12-26-28)22(30)27(14-25-20)13-15-5-3-2-4-6-15/h2-8,11-12,14H,9-10,13H2,1H3,(H,24,29).
What are the key properties of N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxybenzamide?
N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxybenzamide has a molecular weight of 437.89 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]-5-chloro-2-methoxybenzamide is sourced from PubChem (CID 41231814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).