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

C21H24ClN5O2 — CID 41232209

IUPACN-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide
SMILESO=C(NCCn1ncc2c(=O)n(Cc3ccc(Cl)cc3)cnc21)C1CCCCC1
InChIInChI=1S/C21H24ClN5O2/c22-17-8-6-15(7-9-17)13-26-14-24-19-18(21(26)29)12-25-27(19)11-10-23-20(28)16-4-2-1-3-5-16/h6-9,12,14,16H,1-5,10-11,13H2,(H,23,28)
InChIKeyLXJDMYJXDHBXRE-UHFFFAOYSA-N
MW413.91 g/mol
LogP2.99
Rot. Bonds6

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

N-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide (PubChem CID 41232209) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is N-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide
PubChem CID41232209
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC NameN-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide
SMILESO=C(NCCn1ncc2c(=O)n(Cc3ccc(Cl)cc3)cnc21)C1CCCCC1
InChIInChI=1S/C21H24ClN5O2/c22-17-8-6-15(7-9-17)13-26-14-24-19-18(21(26)29)12-25-27(19)11-10-23-20(28)16-4-2-1-3-5-16/h6-9,12,14,16H,1-5,10-11,13H2,(H,23,28)
InChIKeyLXJDMYJXDHBXRE-UHFFFAOYSA-N
XLogP2.99
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide (CID 41232209) is N-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide is O=C(NCCn1ncc2c(=O)n(Cc3ccc(Cl)cc3)cnc21)C1CCCCC1.
What is the InChIKey of N-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide?
The InChIKey is LXJDMYJXDHBXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c22-17-8-6-15(7-9-17)13-26-14-24-19-18(21(26)29)12-25-27(19)11-10-23-20(28)16-4-2-1-3-5-16/h6-9,12,14,16H,1-5,10-11,13H2,(H,23,28).
What are the key properties of N-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide?
N-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 413.91 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 41232209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).