ethyl 2-[3-(3,4-dimethoxyphenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate

C21H25N3O4 — CID 2990245

IUPACethyl 2-[3-(3,4-dimethoxyphenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc2c(-c3ccc(OC)c(OC)c3)c(C)nn2c1C
InChIInChI=1S/C21H25N3O4/c1-7-28-19(25)11-16-12(2)22-21-20(13(3)23-24(21)14(16)4)15-8-9-17(26-5)18(10-15)27-6/h8-10H,7,11H2,1-6H3
InChIKeyVISQDLCAKMQRNL-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.44
Rot. Bonds6

About ethyl 2-[3-(3,4-dimethoxyphenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate

ethyl 2-[3-(3,4-dimethoxyphenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 2990245) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 2-[3-(3,4-dimethoxyphenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(3,4-dimethoxyphenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID2990245
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Nameethyl 2-[3-(3,4-dimethoxyphenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc2c(-c3ccc(OC)c(OC)c3)c(C)nn2c1C
InChIInChI=1S/C21H25N3O4/c1-7-28-19(25)11-16-12(2)22-21-20(13(3)23-24(21)14(16)4)15-8-9-17(26-5)18(10-15)27-6/h8-10H,7,11H2,1-6H3
InChIKeyVISQDLCAKMQRNL-UHFFFAOYSA-N
XLogP3.44
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 1124532
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CID 1241324
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CID 4904109
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CID 24905282
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3,4-dimethoxyphenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of ethyl 2-[3-(3,4-dimethoxyphenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate (CID 2990245) is ethyl 2-[3-(3,4-dimethoxyphenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(3,4-dimethoxyphenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for ethyl 2-[3-(3,4-dimethoxyphenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate is CCOC(=O)Cc1c(C)nc2c(-c3ccc(OC)c(OC)c3)c(C)nn2c1C.
What is the InChIKey of ethyl 2-[3-(3,4-dimethoxyphenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is VISQDLCAKMQRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-7-28-19(25)11-16-12(2)22-21-20(13(3)23-24(21)14(16)4)15-8-9-17(26-5)18(10-15)27-6/h8-10H,7,11H2,1-6H3.
What are the key properties of ethyl 2-[3-(3,4-dimethoxyphenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
ethyl 2-[3-(3,4-dimethoxyphenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 383.45 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3,4-dimethoxyphenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 2990245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).