dimethyl 5-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,3-dicarboxylate

C25H19F3N4O5 — CID 6615953

IUPACdimethyl 5-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(C)cc4)nc23)cc(C(=O)OC)c1
InChIInChI=1S/C25H19F3N4O5/c1-13-4-6-14(7-5-13)19-11-20(25(26,27)28)32-21(31-19)18(12-29-32)22(33)30-17-9-15(23(34)36-2)8-16(10-17)24(35)37-3/h4-12H,1-3H3,(H,30,33)
InChIKeyNYYBGJUKMYYIFU-UHFFFAOYSA-N
MW512.44 g/mol
LogP4.55
Rot. Bonds5

About dimethyl 5-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 6615953) has the molecular formula C25H19F3N4O5 and a molecular weight of 512.44 g/mol. Its IUPAC name is dimethyl 5-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID6615953
Molecular FormulaC25H19F3N4O5
Molecular Weight512.44 g/mol
Exact Mass512.13
IUPAC Namedimethyl 5-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(C)cc4)nc23)cc(C(=O)OC)c1
InChIInChI=1S/C25H19F3N4O5/c1-13-4-6-14(7-5-13)19-11-20(25(26,27)28)32-21(31-19)18(12-29-32)22(33)30-17-9-15(23(34)36-2)8-16(10-17)24(35)37-3/h4-12H,1-3H3,(H,30,33)
InChIKeyNYYBGJUKMYYIFU-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 5-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,3-dicarboxylate (CID 6615953) is dimethyl 5-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(C)cc4)nc23)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is NYYBGJUKMYYIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O5/c1-13-4-6-14(7-5-13)19-11-20(25(26,27)28)32-21(31-19)18(12-29-32)22(33)30-17-9-15(23(34)36-2)8-16(10-17)24(35)37-3/h4-12H,1-3H3,(H,30,33).
What are the key properties of dimethyl 5-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,3-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 5-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 6615953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).