methyl 2-(3-bromo-2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate

C17H23BrClN3O2 — CID 86674718

IUPACmethyl 2-(3-bromo-2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate
SMILESCCCC(C(=O)OC)c1c(C)nc2c(Br)c(C(C)(C)C)nn2c1Cl
InChIInChI=1S/C17H23BrClN3O2/c1-7-8-10(16(23)24-6)11-9(2)20-15-12(18)13(17(3,4)5)21-22(15)14(11)19/h10H,7-8H2,1-6H3
InChIKeyJZGCAMNPSBTJRY-UHFFFAOYSA-N
MW416.75 g/mol
LogP4.81
Rot. Bonds4

About methyl 2-(3-bromo-2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate

methyl 2-(3-bromo-2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate (PubChem CID 86674718) has the molecular formula C17H23BrClN3O2 and a molecular weight of 416.75 g/mol. Its IUPAC name is methyl 2-(3-bromo-2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate
PubChem CID86674718
Molecular FormulaC17H23BrClN3O2
Molecular Weight416.75 g/mol
Exact Mass415.07
IUPAC Namemethyl 2-(3-bromo-2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate
SMILESCCCC(C(=O)OC)c1c(C)nc2c(Br)c(C(C)(C)C)nn2c1Cl
InChIInChI=1S/C17H23BrClN3O2/c1-7-8-10(16(23)24-6)11-9(2)20-15-12(18)13(17(3,4)5)21-22(15)14(11)19/h10H,7-8H2,1-6H3
InChIKeyJZGCAMNPSBTJRY-UHFFFAOYSA-N
XLogP4.81
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.75
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate?
The IUPAC name of methyl 2-(3-bromo-2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate (CID 86674718) is methyl 2-(3-bromo-2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate.
What is the SMILES notation for methyl 2-(3-bromo-2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate?
The canonical SMILES for methyl 2-(3-bromo-2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate is CCCC(C(=O)OC)c1c(C)nc2c(Br)c(C(C)(C)C)nn2c1Cl.
What is the InChIKey of methyl 2-(3-bromo-2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate?
The InChIKey is JZGCAMNPSBTJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrClN3O2/c1-7-8-10(16(23)24-6)11-9(2)20-15-12(18)13(17(3,4)5)21-22(15)14(11)19/h10H,7-8H2,1-6H3.
What are the key properties of methyl 2-(3-bromo-2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate?
methyl 2-(3-bromo-2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate has a molecular weight of 416.75 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate is sourced from PubChem (CID 86674718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).