ethyl 2-(3-bromophenyl)-3,7-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxylate

C27H20BrN3O2 — CID 126072873

IUPACethyl 2-(3-bromophenyl)-3,7-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(-c3ccccc3)c(-c3cccc(Br)c3)nn2c1-c1ccccc1
InChIInChI=1S/C27H20BrN3O2/c1-2-33-27(32)22-17-29-26-23(18-10-5-3-6-11-18)24(20-14-9-15-21(28)16-20)30-31(26)25(22)19-12-7-4-8-13-19/h3-17H,2H2,1H3
InChIKeyLILQFJZFGRFOPR-UHFFFAOYSA-N
MW498.38 g/mol
LogP6.67
Rot. Bonds5

About ethyl 2-(3-bromophenyl)-3,7-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 2-(3-bromophenyl)-3,7-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 126072873) has the molecular formula C27H20BrN3O2 and a molecular weight of 498.38 g/mol. Its IUPAC name is ethyl 2-(3-bromophenyl)-3,7-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-bromophenyl)-3,7-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID126072873
Molecular FormulaC27H20BrN3O2
Molecular Weight498.38 g/mol
Exact Mass497.07
IUPAC Nameethyl 2-(3-bromophenyl)-3,7-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(-c3ccccc3)c(-c3cccc(Br)c3)nn2c1-c1ccccc1
InChIInChI=1S/C27H20BrN3O2/c1-2-33-27(32)22-17-29-26-23(18-10-5-3-6-11-18)24(20-14-9-15-21(28)16-20)30-31(26)25(22)19-12-7-4-8-13-19/h3-17H,2H2,1H3
InChIKeyLILQFJZFGRFOPR-UHFFFAOYSA-N
XLogP6.67
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.38
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromophenyl)-3,7-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-(3-bromophenyl)-3,7-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 126072873) is ethyl 2-(3-bromophenyl)-3,7-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-(3-bromophenyl)-3,7-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-(3-bromophenyl)-3,7-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2c(-c3ccccc3)c(-c3cccc(Br)c3)nn2c1-c1ccccc1.
What is the InChIKey of ethyl 2-(3-bromophenyl)-3,7-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is LILQFJZFGRFOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrN3O2/c1-2-33-27(32)22-17-29-26-23(18-10-5-3-6-11-18)24(20-14-9-15-21(28)16-20)30-31(26)25(22)19-12-7-4-8-13-19/h3-17H,2H2,1H3.
What are the key properties of ethyl 2-(3-bromophenyl)-3,7-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 2-(3-bromophenyl)-3,7-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 498.38 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromophenyl)-3,7-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126072873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).