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

C22H18F3N5O2 — CID 41231846

IUPACN-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N5O2/c23-22(24,25)17-8-4-7-16(11-17)20(31)26-9-10-30-19-18(12-28-30)21(32)29(14-27-19)13-15-5-2-1-3-6-15/h1-8,11-12,14H,9-10,13H2,(H,26,31)
InChIKeyYEGLGBXAPBNLAV-UHFFFAOYSA-N
MW441.41 g/mol
LogP3.09
Rot. Bonds6

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

N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 41231846) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
PubChem CID41231846
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC NameN-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N5O2/c23-22(24,25)17-8-4-7-16(11-17)20(31)26-9-10-30-19-18(12-28-30)21(32)29(14-27-19)13-15-5-2-1-3-6-15/h1-8,11-12,14H,9-10,13H2,(H,26,31)
InChIKeyYEGLGBXAPBNLAV-UHFFFAOYSA-N
XLogP3.09
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 135869418
CID 135869418
CID 135869421
CID 135869421
CID 135869427
CID 135869427
CID 25052767
CID 25052767
CID 25118571
CID 25118571
CID 135869416
CID 135869416
CID 135869428
CID 135869428
CID 135453443
CID 135453443
CID 135843968
CID 135843968
CID 700633
CID 700633
CID 135431262
CID 135431262
CID 1284329
CID 1284329

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide (CID 41231846) is N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide is O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YEGLGBXAPBNLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c23-22(24,25)17-8-4-7-16(11-17)20(31)26-9-10-30-19-18(12-28-30)21(32)29(14-27-19)13-15-5-2-1-3-6-15/h1-8,11-12,14H,9-10,13H2,(H,26,31).
What are the key properties of N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide?
N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 441.41 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(trifluoromethyl)benzamide is sourced from PubChem (CID 41231846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).