ethyl 2-methyl-3-phenyl-2-[3-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate

C26H23N3O2 — CID 66964633

IUPACethyl 2-methyl-3-phenyl-2-[3-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(C#Cc3ccccc3)cnn12
InChIInChI=1S/C26H23N3O2/c1-3-31-25(30)26(2,18-21-12-8-5-9-13-21)23-16-17-27-24-22(19-28-29(23)24)15-14-20-10-6-4-7-11-20/h4-13,16-17,19H,3,18H2,1-2H3
InChIKeySLJRIBSJWFNYCN-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.19
Rot. Bonds5

About ethyl 2-methyl-3-phenyl-2-[3-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate

ethyl 2-methyl-3-phenyl-2-[3-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (PubChem CID 66964633) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is ethyl 2-methyl-3-phenyl-2-[3-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-phenyl-2-[3-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
PubChem CID66964633
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC Nameethyl 2-methyl-3-phenyl-2-[3-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(C#Cc3ccccc3)cnn12
InChIInChI=1S/C26H23N3O2/c1-3-31-25(30)26(2,18-21-12-8-5-9-13-21)23-16-17-27-24-22(19-28-29(23)24)15-14-20-10-6-4-7-11-20/h4-13,16-17,19H,3,18H2,1-2H3
InChIKeySLJRIBSJWFNYCN-UHFFFAOYSA-N
XLogP4.19
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(3-methylphenyl)propanoate
CID 66964599
ethyl 2-[8-(4-chlorophenyl)imidazo[1,5-a]pyrimidin-4-yl]-2-methyl-3-phenylpropanoate
CID 66964802
ethyl 2-methyl-3-(2-phenyl-1,3-thiazol-4-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66964037
ethyl 2-methyl-3-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66964920
ethyl 2-[3-(4-chlorophenyl)-6-fluoropyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
CID 66964446
ethyl 2-[3-fluoro-8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]-2-methyl-3-phenylpropanoate
CID 66964144
ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate
CID 117048143
methyl 2-[[2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoyl]-methylamino]acetate
CID 66964219
ethyl 3-(3-fluorophenyl)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66964489
2-[methyl-[2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoyl]amino]acetic acid
CID 66963894
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
N-(2-methoxyethyl)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide
CID 66964301

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-phenyl-2-[3-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The IUPAC name of ethyl 2-methyl-3-phenyl-2-[3-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (CID 66964633) is ethyl 2-methyl-3-phenyl-2-[3-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-3-phenyl-2-[3-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-3-phenyl-2-[3-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is CCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(C#Cc3ccccc3)cnn12.
What is the InChIKey of ethyl 2-methyl-3-phenyl-2-[3-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The InChIKey is SLJRIBSJWFNYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-3-31-25(30)26(2,18-21-12-8-5-9-13-21)23-16-17-27-24-22(19-28-29(23)24)15-14-20-10-6-4-7-11-20/h4-13,16-17,19H,3,18H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-phenyl-2-[3-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
ethyl 2-methyl-3-phenyl-2-[3-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate has a molecular weight of 409.49 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-phenyl-2-[3-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is sourced from PubChem (CID 66964633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).