methyl 4-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate

C27H28N4O5 — CID 6625024

IUPACmethyl 4-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate
SMILESCCn1c(C)c(CCC(=O)Nc2ccc(C(=O)OC)cc2)c(=O)n2nc(-c3ccccc3OC)cc12
InChIInChI=1S/C27H28N4O5/c1-5-30-17(2)20(14-15-24(32)28-19-12-10-18(11-13-19)27(34)36-4)26(33)31-25(30)16-22(29-31)21-8-6-7-9-23(21)35-3/h6-13,16H,5,14-15H2,1-4H3,(H,28,32)
InChIKeyUPEOPZQEPPLXLP-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.86
Rot. Bonds8

About methyl 4-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate

methyl 4-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate (PubChem CID 6625024) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is methyl 4-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate
PubChem CID6625024
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Namemethyl 4-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate
SMILESCCn1c(C)c(CCC(=O)Nc2ccc(C(=O)OC)cc2)c(=O)n2nc(-c3ccccc3OC)cc12
InChIInChI=1S/C27H28N4O5/c1-5-30-17(2)20(14-15-24(32)28-19-12-10-18(11-13-19)27(34)36-4)26(33)31-25(30)16-22(29-31)21-8-6-7-9-23(21)35-3/h6-13,16H,5,14-15H2,1-4H3,(H,28,32)
InChIKeyUPEOPZQEPPLXLP-UHFFFAOYSA-N
XLogP3.86
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate (CID 6625024) is methyl 4-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate is CCn1c(C)c(CCC(=O)Nc2ccc(C(=O)OC)cc2)c(=O)n2nc(-c3ccccc3OC)cc12.
What is the InChIKey of methyl 4-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate?
The InChIKey is UPEOPZQEPPLXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-5-30-17(2)20(14-15-24(32)28-19-12-10-18(11-13-19)27(34)36-4)26(33)31-25(30)16-22(29-31)21-8-6-7-9-23(21)35-3/h6-13,16H,5,14-15H2,1-4H3,(H,28,32).
What are the key properties of methyl 4-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate?
methyl 4-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate has a molecular weight of 488.54 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate is sourced from PubChem (CID 6625024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).