ethyl 2-[2-(4-tert-butylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate

C22H27N3O2 — CID 4091368

IUPACethyl 2-[2-(4-tert-butylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc2cc(-c3ccc(C(C)(C)C)cc3)nn2c1C
InChIInChI=1S/C22H27N3O2/c1-7-27-21(26)12-18-14(2)23-20-13-19(24-25(20)15(18)3)16-8-10-17(11-9-16)22(4,5)6/h8-11,13H,7,12H2,1-6H3
InChIKeyXBGSTHPTALDDQC-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.42
Rot. Bonds4

About ethyl 2-[2-(4-tert-butylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate

ethyl 2-[2-(4-tert-butylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 4091368) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is ethyl 2-[2-(4-tert-butylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-tert-butylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID4091368
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Nameethyl 2-[2-(4-tert-butylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc2cc(-c3ccc(C(C)(C)C)cc3)nn2c1C
InChIInChI=1S/C22H27N3O2/c1-7-27-21(26)12-18-14(2)23-20-13-19(24-25(20)15(18)3)16-8-10-17(11-9-16)22(4,5)6/h8-11,13H,7,12H2,1-6H3
InChIKeyXBGSTHPTALDDQC-UHFFFAOYSA-N
XLogP4.42
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-tert-butylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-tert-butylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate (CID 4091368) is ethyl 2-[2-(4-tert-butylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-tert-butylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-tert-butylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate is CCOC(=O)Cc1c(C)nc2cc(-c3ccc(C(C)(C)C)cc3)nn2c1C.
What is the InChIKey of ethyl 2-[2-(4-tert-butylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is XBGSTHPTALDDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-7-27-21(26)12-18-14(2)23-20-13-19(24-25(20)15(18)3)16-8-10-17(11-9-16)22(4,5)6/h8-11,13H,7,12H2,1-6H3.
What are the key properties of ethyl 2-[2-(4-tert-butylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
ethyl 2-[2-(4-tert-butylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 365.48 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-tert-butylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 4091368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).