ethyl 2-[7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate

C21H24ClN3O2 — CID 22249832

IUPACethyl 2-[7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc2c(-c3c(C)cc(C)cc3C)c(C)nn2c1Cl
InChIInChI=1S/C21H24ClN3O2/c1-7-27-17(26)10-16-14(5)23-21-19(15(6)24-25(21)20(16)22)18-12(3)8-11(2)9-13(18)4/h8-9H,7,10H2,1-6H3
InChIKeyDOFOLDOCNGEMPR-UHFFFAOYSA-N
MW385.90 g/mol
LogP4.70
Rot. Bonds4

About ethyl 2-[7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate

ethyl 2-[7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 22249832) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is ethyl 2-[7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID22249832
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Nameethyl 2-[7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc2c(-c3c(C)cc(C)cc3C)c(C)nn2c1Cl
InChIInChI=1S/C21H24ClN3O2/c1-7-27-17(26)10-16-14(5)23-21-19(15(6)24-25(21)20(16)22)18-12(3)8-11(2)9-13(18)4/h8-9H,7,10H2,1-6H3
InChIKeyDOFOLDOCNGEMPR-UHFFFAOYSA-N
XLogP4.70
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 ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of ethyl 2-[7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate (CID 22249832) is ethyl 2-[7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for ethyl 2-[7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate is CCOC(=O)Cc1c(C)nc2c(-c3c(C)cc(C)cc3C)c(C)nn2c1Cl.
What is the InChIKey of ethyl 2-[7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is DOFOLDOCNGEMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-7-27-17(26)10-16-14(5)23-21-19(15(6)24-25(21)20(16)22)18-12(3)8-11(2)9-13(18)4/h8-9H,7,10H2,1-6H3.
What are the key properties of ethyl 2-[7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate?
ethyl 2-[7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 385.90 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 22249832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).