ethyl 3-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

C12H13BrClN3O2 — CID 59427821

IUPACethyl 3-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCCOC(=O)CCc1c(C)nc2c(Br)cnn2c1Cl
InChIInChI=1S/C12H13BrClN3O2/c1-3-19-10(18)5-4-8-7(2)16-12-9(13)6-15-17(12)11(8)14/h6H,3-5H2,1-2H3
InChIKeyJDTGUWXLSORBRM-UHFFFAOYSA-N
MW346.61 g/mol
LogP2.95
Rot. Bonds4

About ethyl 3-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

ethyl 3-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 59427821) has the molecular formula C12H13BrClN3O2 and a molecular weight of 346.61 g/mol. Its IUPAC name is ethyl 3-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID59427821
Molecular FormulaC12H13BrClN3O2
Molecular Weight346.61 g/mol
Exact Mass344.99
IUPAC Nameethyl 3-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCCOC(=O)CCc1c(C)nc2c(Br)cnn2c1Cl
InChIInChI=1S/C12H13BrClN3O2/c1-3-19-10(18)5-4-8-7(2)16-12-9(13)6-15-17(12)11(8)14/h6H,3-5H2,1-2H3
InChIKeyJDTGUWXLSORBRM-UHFFFAOYSA-N
XLogP2.95
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.61
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of ethyl 3-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 59427821) is ethyl 3-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for ethyl 3-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for ethyl 3-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is CCOC(=O)CCc1c(C)nc2c(Br)cnn2c1Cl.
What is the InChIKey of ethyl 3-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is JDTGUWXLSORBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O2/c1-3-19-10(18)5-4-8-7(2)16-12-9(13)6-15-17(12)11(8)14/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 3-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
ethyl 3-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 346.61 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 59427821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).