methyl 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoate

C18H18BrN3O2 — CID 131632914

IUPACmethyl 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCOC(=O)CCc1c(C)nc2cc(-c3ccc(Br)cc3)nn2c1C
InChIInChI=1S/C18H18BrN3O2/c1-11-15(8-9-18(23)24-3)12(2)22-17(20-11)10-16(21-22)13-4-6-14(19)7-5-13/h4-7,10H,8-9H2,1-3H3
InChIKeyDWNRZONCFNXIAS-UHFFFAOYSA-N
MW388.27 g/mol
LogP3.88
Rot. Bonds4

About methyl 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoate

methyl 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 131632914) has the molecular formula C18H18BrN3O2 and a molecular weight of 388.27 g/mol. Its IUPAC name is methyl 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoate
PubChem CID131632914
Molecular FormulaC18H18BrN3O2
Molecular Weight388.27 g/mol
Exact Mass387.06
IUPAC Namemethyl 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCOC(=O)CCc1c(C)nc2cc(-c3ccc(Br)cc3)nn2c1C
InChIInChI=1S/C18H18BrN3O2/c1-11-15(8-9-18(23)24-3)12(2)22-17(20-11)10-16(21-22)13-4-6-14(19)7-5-13/h4-7,10H,8-9H2,1-3H3
InChIKeyDWNRZONCFNXIAS-UHFFFAOYSA-N
XLogP3.88
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoate?
The IUPAC name of methyl 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 131632914) is methyl 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoate?
The canonical SMILES for methyl 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoate is COC(=O)CCc1c(C)nc2cc(-c3ccc(Br)cc3)nn2c1C.
What is the InChIKey of methyl 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoate?
The InChIKey is DWNRZONCFNXIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2/c1-11-15(8-9-18(23)24-3)12(2)22-17(20-11)10-16(21-22)13-4-6-14(19)7-5-13/h4-7,10H,8-9H2,1-3H3.
What are the key properties of methyl 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoate?
methyl 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoate has a molecular weight of 388.27 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 131632914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).