methyl 2-[(5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate

C27H20N4O3 — CID 1097399

IUPACmethyl 2-[(5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
InChIInChI=1S/C27H20N4O3/c1-34-27(33)20-14-8-9-15-21(20)29-26(32)23-17-25-28-22(18-10-4-2-5-11-18)16-24(31(25)30-23)19-12-6-3-7-13-19/h2-17H,1H3,(H,29,32)
InChIKeyAOOSYAUEMFYWIL-UHFFFAOYSA-N
MW448.48 g/mol
LogP5.10
Rot. Bonds5

About methyl 2-[(5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate

methyl 2-[(5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate (PubChem CID 1097399) has the molecular formula C27H20N4O3 and a molecular weight of 448.48 g/mol. Its IUPAC name is methyl 2-[(5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate
PubChem CID1097399
Molecular FormulaC27H20N4O3
Molecular Weight448.48 g/mol
Exact Mass448.15
IUPAC Namemethyl 2-[(5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
InChIInChI=1S/C27H20N4O3/c1-34-27(33)20-14-8-9-15-21(20)29-26(32)23-17-25-28-22(18-10-4-2-5-11-18)16-24(31(25)30-23)19-12-6-3-7-13-19/h2-17H,1H3,(H,29,32)
InChIKeyAOOSYAUEMFYWIL-UHFFFAOYSA-N
XLogP5.10
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.48
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate (CID 1097399) is methyl 2-[(5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1.
What is the InChIKey of methyl 2-[(5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate?
The InChIKey is AOOSYAUEMFYWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O3/c1-34-27(33)20-14-8-9-15-21(20)29-26(32)23-17-25-28-22(18-10-4-2-5-11-18)16-24(31(25)30-23)19-12-6-3-7-13-19/h2-17H,1H3,(H,29,32).
What are the key properties of methyl 2-[(5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate?
methyl 2-[(5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate has a molecular weight of 448.48 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 1097399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).