1-(3,4-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

C21H17F3N4O — CID 20888536

IUPAC1-(3,4-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(-n2ncc3c(=O)n(Cc4ccc(C(F)(F)F)cc4)cnc32)cc1C
InChIInChI=1S/C21H17F3N4O/c1-13-3-8-17(9-14(13)2)28-19-18(10-26-28)20(29)27(12-25-19)11-15-4-6-16(7-5-15)21(22,23)24/h3-10,12H,11H2,1-2H3
InChIKeyPUIJTFKIGICNKE-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.27
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

1-(3,4-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 20888536) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID20888536
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name1-(3,4-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(-n2ncc3c(=O)n(Cc4ccc(C(F)(F)F)cc4)cnc32)cc1C
InChIInChI=1S/C21H17F3N4O/c1-13-3-8-17(9-14(13)2)28-19-18(10-26-28)20(29)27(12-25-19)11-15-4-6-16(7-5-15)21(22,23)24/h3-10,12H,11H2,1-2H3
InChIKeyPUIJTFKIGICNKE-UHFFFAOYSA-N
XLogP4.27
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 7243659
1-(3,4-dimethylphenyl)-4-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-7-one
CID 16846869
5-butyl-1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7160477
1-(3,4-dimethylphenyl)-5-(pyridin-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 653837
1-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 6623238
1-[3-(trifluoromethyl)phenyl]-5-(trimethylsilylmethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 56529698
1-(3-chlorophenyl)-5-[(3-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 7243768
3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 40865388
5-[(4-bromophenyl)methyl]-1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7243915
N-cyclopropyl-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 1433574
6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476445
1-[(3S)-1,1-dioxothiolan-3-yl]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 27377575

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 20888536) is 1-(3,4-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccc(-n2ncc3c(=O)n(Cc4ccc(C(F)(F)F)cc4)cnc32)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is PUIJTFKIGICNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c1-13-3-8-17(9-14(13)2)28-19-18(10-26-28)20(29)27(12-25-19)11-15-4-6-16(7-5-15)21(22,23)24/h3-10,12H,11H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-(3,4-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 398.39 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 20888536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).