ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-phenylacetate

C22H18ClN3O2 — CID 66964621

IUPACethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C22H18ClN3O2/c1-2-28-22(27)20(16-6-4-3-5-7-16)19-12-13-24-21-18(14-25-26(19)21)15-8-10-17(23)11-9-15/h3-14,20H,2H2,1H3
InChIKeyAYNDWTZJYBGAPE-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.74
Rot. Bonds5

About ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-phenylacetate

ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-phenylacetate (PubChem CID 66964621) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-phenylacetate
PubChem CID66964621
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC Nameethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C22H18ClN3O2/c1-2-28-22(27)20(16-6-4-3-5-7-16)19-12-13-24-21-18(14-25-26(19)21)15-8-10-17(23)11-9-15/h3-14,20H,2H2,1H3
InChIKeyAYNDWTZJYBGAPE-UHFFFAOYSA-N
XLogP4.74
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R)-2-methyl-2-[6-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate
CID 49855246
ethyl (3R)-3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
CID 118720405
Ethyl 2-(2-amino[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-(2-chloro-6-fluorophenyl)propanoate
CID 2767742
Ethyl 2-(2-amino[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-phenylpropanoate
CID 5182613
Ethyl [3-(4-chlorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 1166350
Ethyl 3-(2-chloro-6-fluorophenyl)-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 4400062
Ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
CID 66963512
Ethyl 3-phenyl-2-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)propanoate
CID 66963820
Tert-butyl 4-[7-(1-ethoxy-2-methyl-1-oxo-3-phenylpropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carboxylate
CID 66963944
Ethyl 2-benzyl-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pentanoate
CID 66963969
2-Methoxyethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
CID 66963996
ethyl (2R)-2-[6-chloro-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
CID 66964040

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-phenylacetate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-phenylacetate (CID 66964621) is ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-phenylacetate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-phenylacetate is CCOC(=O)C(c1ccccc1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-phenylacetate?
The InChIKey is AYNDWTZJYBGAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2/c1-2-28-22(27)20(16-6-4-3-5-7-16)19-12-13-24-21-18(14-25-26(19)21)15-8-10-17(23)11-9-15/h3-14,20H,2H2,1H3.
What are the key properties of ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-phenylacetate?
ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-phenylacetate has a molecular weight of 391.86 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-phenylacetate is sourced from PubChem (CID 66964621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).