methyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate

C23H20N4O5 — CID 50751504

IUPACmethyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc3nccc(-c4ccc(OC)c(OC)c4)n3n2)cc1
InChIInChI=1S/C23H20N4O5/c1-30-19-9-6-15(12-20(19)31-2)18-10-11-24-21-13-17(26-27(18)21)22(28)25-16-7-4-14(5-8-16)23(29)32-3/h4-13H,1-3H3,(H,25,28)
InChIKeyNKOHBUUCRADLQD-UHFFFAOYSA-N
MW432.44 g/mol
LogP3.45
Rot. Bonds6

About methyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate

methyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate (PubChem CID 50751504) has the molecular formula C23H20N4O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is methyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
PubChem CID50751504
Molecular FormulaC23H20N4O5
Molecular Weight432.44 g/mol
Exact Mass432.14
IUPAC Namemethyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc3nccc(-c4ccc(OC)c(OC)c4)n3n2)cc1
InChIInChI=1S/C23H20N4O5/c1-30-19-9-6-15(12-20(19)31-2)18-10-11-24-21-13-17(26-27(18)21)22(28)25-16-7-4-14(5-8-16)23(29)32-3/h4-13H,1-3H3,(H,25,28)
InChIKeyNKOHBUUCRADLQD-UHFFFAOYSA-N
XLogP3.45
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate (CID 50751504) is methyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc3nccc(-c4ccc(OC)c(OC)c4)n3n2)cc1.
What is the InChIKey of methyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The InChIKey is NKOHBUUCRADLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5/c1-30-19-9-6-15(12-20(19)31-2)18-10-11-24-21-13-17(26-27(18)21)22(28)25-16-7-4-14(5-8-16)23(29)32-3/h4-13H,1-3H3,(H,25,28).
What are the key properties of methyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
methyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate has a molecular weight of 432.44 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 50751504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).