2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde

C17H15F3N4O2 — CID 137106444

IUPAC2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde
SMILESCc1nc2c(c(CC=O)nn2C(C)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C17H15F3N4O2/c1-9(11-3-5-12(6-4-11)17(18,19)20)24-15-14(13(23-24)7-8-25)16(26)22-10(2)21-15/h3-6,8-9H,7H2,1-2H3,(H,21,22,26)
InChIKeyXVLJSQBJHNYFKJ-UHFFFAOYSA-N
MW364.33 g/mol
LogP2.80
Rot. Bonds4

About 2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde

2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde (PubChem CID 137106444) has the molecular formula C17H15F3N4O2 and a molecular weight of 364.33 g/mol. Its IUPAC name is 2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde
PubChem CID137106444
Molecular FormulaC17H15F3N4O2
Molecular Weight364.33 g/mol
Exact Mass364.11
IUPAC Name2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde
SMILESCc1nc2c(c(CC=O)nn2C(C)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C17H15F3N4O2/c1-9(11-3-5-12(6-4-11)17(18,19)20)24-15-14(13(23-24)7-8-25)16(26)22-10(2)21-15/h3-6,8-9H,7H2,1-2H3,(H,21,22,26)
InChIKeyXVLJSQBJHNYFKJ-UHFFFAOYSA-N
XLogP2.80
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde?
The IUPAC name of 2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde (CID 137106444) is 2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde is Cc1nc2c(c(CC=O)nn2C(C)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1.
What is the InChIKey of 2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde?
The InChIKey is XVLJSQBJHNYFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2/c1-9(11-3-5-12(6-4-11)17(18,19)20)24-15-14(13(23-24)7-8-25)16(26)22-10(2)21-15/h3-6,8-9H,7H2,1-2H3,(H,21,22,26).
What are the key properties of 2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde?
2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde has a molecular weight of 364.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde is sourced from PubChem (CID 137106444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).