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

C16H14BrN3O2 — CID 1003221

IUPACethyl 3-(3-bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(-c3cccc(Br)c3)cnn2c1C
InChIInChI=1S/C16H14BrN3O2/c1-3-22-16(21)13-8-18-15-14(9-19-20(15)10(13)2)11-5-4-6-12(17)7-11/h4-9H,3H2,1-2H3
InChIKeyATKTXIXYCSAYSV-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.64
Rot. Bonds3

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

ethyl 3-(3-bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 1003221) has the molecular formula C16H14BrN3O2 and a molecular weight of 360.21 g/mol. Its IUPAC name is ethyl 3-(3-bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID1003221
Molecular FormulaC16H14BrN3O2
Molecular Weight360.21 g/mol
Exact Mass359.03
IUPAC Nameethyl 3-(3-bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(-c3cccc(Br)c3)cnn2c1C
InChIInChI=1S/C16H14BrN3O2/c1-3-22-16(21)13-8-18-15-14(9-19-20(15)10(13)2)11-5-4-6-12(17)7-11/h4-9H,3H2,1-2H3
InChIKeyATKTXIXYCSAYSV-UHFFFAOYSA-N
XLogP3.64
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-(3-bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 1003221) is ethyl 3-(3-bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-(3-bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-(3-bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2c(-c3cccc(Br)c3)cnn2c1C.
What is the InChIKey of ethyl 3-(3-bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is ATKTXIXYCSAYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2/c1-3-22-16(21)13-8-18-15-14(9-19-20(15)10(13)2)11-5-4-6-12(17)7-11/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 3-(3-bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 3-(3-bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 360.21 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1003221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).