dimethyl 2-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,4-dicarboxylate

C25H19F3N4O5 — CID 3531068

IUPACdimethyl 2-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3n2)c1
InChIInChI=1S/C25H19F3N4O5/c1-13-4-6-14(7-5-13)17-11-20(25(26,27)28)32-21(29-17)12-19(31-32)22(33)30-18-10-15(23(34)36-2)8-9-16(18)24(35)37-3/h4-12H,1-3H3,(H,30,33)
InChIKeyFXLNYFVQNWGXQP-UHFFFAOYSA-N
MW512.44 g/mol
LogP4.55
Rot. Bonds5

About dimethyl 2-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,4-dicarboxylate (PubChem CID 3531068) has the molecular formula C25H19F3N4O5 and a molecular weight of 512.44 g/mol. Its IUPAC name is dimethyl 2-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,4-dicarboxylate
PubChem CID3531068
Molecular FormulaC25H19F3N4O5
Molecular Weight512.44 g/mol
Exact Mass512.13
IUPAC Namedimethyl 2-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3n2)c1
InChIInChI=1S/C25H19F3N4O5/c1-13-4-6-14(7-5-13)17-11-20(25(26,27)28)32-21(29-17)12-19(31-32)22(33)30-18-10-15(23(34)36-2)8-9-16(18)24(35)37-3/h4-12H,1-3H3,(H,30,33)
InChIKeyFXLNYFVQNWGXQP-UHFFFAOYSA-N
XLogP4.55
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,4-dicarboxylate (CID 3531068) is dimethyl 2-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3n2)c1.
What is the InChIKey of dimethyl 2-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is FXLNYFVQNWGXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O5/c1-13-4-6-14(7-5-13)17-11-20(25(26,27)28)32-21(29-17)12-19(31-32)22(33)30-18-10-15(23(34)36-2)8-9-16(18)24(35)37-3/h4-12H,1-3H3,(H,30,33).
What are the key properties of dimethyl 2-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 512.44 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 3531068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).