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

C21H24ClN3O2 — CID 86674722

IUPACmethyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)c1c(C)nc2cc(C(C)(C)C)nn2c1Cl
InChIInChI=1S/C21H24ClN3O2/c1-13-18(15(20(26)27-5)11-14-9-7-6-8-10-14)19(22)25-17(23-13)12-16(24-25)21(2,3)4/h6-10,12,15H,11H2,1-5H3
InChIKeyYAEFVUSJQYXMGL-UHFFFAOYSA-N
MW385.90 g/mol
LogP4.49
Rot. Bonds4

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

methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-phenylpropanoate (PubChem CID 86674722) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-phenylpropanoate
PubChem CID86674722
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Namemethyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)c1c(C)nc2cc(C(C)(C)C)nn2c1Cl
InChIInChI=1S/C21H24ClN3O2/c1-13-18(15(20(26)27-5)11-14-9-7-6-8-10-14)19(22)25-17(23-13)12-16(24-25)21(2,3)4/h6-10,12,15H,11H2,1-5H3
InChIKeyYAEFVUSJQYXMGL-UHFFFAOYSA-N
XLogP4.49
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 129147662
CID 129147662
CID 686632
CID 686632
CID 1166350
CID 1166350
CID 66963512
CID 66963512
CID 66963969
CID 66963969
CID 66963996
CID 66963996
CID 66964044
CID 66964044
CID 66964068
CID 66964068
CID 66964599
CID 66964599
CID 66964600
CID 66964600
CID 66964621
CID 66964621
CID 66964622
CID 66964622

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-phenylpropanoate?
The IUPAC name of methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-phenylpropanoate (CID 86674722) is methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)c1c(C)nc2cc(C(C)(C)C)nn2c1Cl.
What is the InChIKey of methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-phenylpropanoate?
The InChIKey is YAEFVUSJQYXMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-13-18(15(20(26)27-5)11-14-9-7-6-8-10-14)19(22)25-17(23-13)12-16(24-25)21(2,3)4/h6-10,12,15H,11H2,1-5H3.
What are the key properties of methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-phenylpropanoate?
methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-phenylpropanoate has a molecular weight of 385.90 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-tert-butyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-phenylpropanoate is sourced from PubChem (CID 86674722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).