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

C21H17BrFN5O2 — CID 42391066

IUPACN-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide
SMILESO=C(NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21)c1ccc(F)cc1
InChIInChI=1S/C21H17BrFN5O2/c22-16-5-1-14(2-6-16)12-27-13-25-19-18(21(27)30)11-26-28(19)10-9-24-20(29)15-3-7-17(23)8-4-15/h1-8,11,13H,9-10,12H2,(H,24,29)
InChIKeyWIINHWAWBZSDGH-UHFFFAOYSA-N
MW470.30 g/mol
LogP2.97
Rot. Bonds6

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

N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide (PubChem CID 42391066) has the molecular formula C21H17BrFN5O2 and a molecular weight of 470.30 g/mol. Its IUPAC name is N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide
PubChem CID42391066
Molecular FormulaC21H17BrFN5O2
Molecular Weight470.30 g/mol
Exact Mass469.05
IUPAC NameN-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide
SMILESO=C(NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21)c1ccc(F)cc1
InChIInChI=1S/C21H17BrFN5O2/c22-16-5-1-14(2-6-16)12-27-13-25-19-18(21(27)30)11-26-28(19)10-9-24-20(29)15-3-7-17(23)8-4-15/h1-8,11,13H,9-10,12H2,(H,24,29)
InChIKeyWIINHWAWBZSDGH-UHFFFAOYSA-N
XLogP2.97
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.30
LogP ≤ 52.97
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-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide (CID 42391066) is N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide is O=C(NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21)c1ccc(F)cc1.
What is the InChIKey of N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide?
The InChIKey is WIINHWAWBZSDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN5O2/c22-16-5-1-14(2-6-16)12-27-13-25-19-18(21(27)30)11-26-28(19)10-9-24-20(29)15-3-7-17(23)8-4-15/h1-8,11,13H,9-10,12H2,(H,24,29).
What are the key properties of N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide?
N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide has a molecular weight of 470.30 g/mol, XLogP of 2.97, 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-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 42391066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).