ethyl 2-[3-bromo-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoate

C21H24BrN3O2 — CID 67258675

IUPACethyl 2-[3-bromo-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoate
SMILESCCCC(C(=O)OCC)c1c(C)nc2c(Br)cnn2c1-c1ccc(C)cc1
InChIInChI=1S/C21H24BrN3O2/c1-5-7-16(21(26)27-6-2)18-14(4)24-20-17(22)12-23-25(20)19(18)15-10-8-13(3)9-11-15/h8-12,16H,5-7H2,1-4H3
InChIKeyQUSAOLLZLPDHEQ-UHFFFAOYSA-N
MW430.35 g/mol
LogP5.22
Rot. Bonds6

About ethyl 2-[3-bromo-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoate

ethyl 2-[3-bromo-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoate (PubChem CID 67258675) has the molecular formula C21H24BrN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is ethyl 2-[3-bromo-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[3-bromo-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoate
PubChem CID67258675
Molecular FormulaC21H24BrN3O2
Molecular Weight430.35 g/mol
Exact Mass429.11
IUPAC Nameethyl 2-[3-bromo-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoate
SMILESCCCC(C(=O)OCC)c1c(C)nc2c(Br)cnn2c1-c1ccc(C)cc1
InChIInChI=1S/C21H24BrN3O2/c1-5-7-16(21(26)27-6-2)18-14(4)24-20-17(22)12-23-25(20)19(18)15-10-8-13(3)9-11-15/h8-12,16H,5-7H2,1-4H3
InChIKeyQUSAOLLZLPDHEQ-UHFFFAOYSA-N
XLogP5.22
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.35
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-bromo-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoate?
The IUPAC name of ethyl 2-[3-bromo-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoate (CID 67258675) is ethyl 2-[3-bromo-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoate.
What is the SMILES notation for ethyl 2-[3-bromo-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoate?
The canonical SMILES for ethyl 2-[3-bromo-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoate is CCCC(C(=O)OCC)c1c(C)nc2c(Br)cnn2c1-c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[3-bromo-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoate?
The InChIKey is QUSAOLLZLPDHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2/c1-5-7-16(21(26)27-6-2)18-14(4)24-20-17(22)12-23-25(20)19(18)15-10-8-13(3)9-11-15/h8-12,16H,5-7H2,1-4H3.
What are the key properties of ethyl 2-[3-bromo-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoate?
ethyl 2-[3-bromo-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoate has a molecular weight of 430.35 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-bromo-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoate is sourced from PubChem (CID 67258675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).