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

C24H22ClN3O2 — CID 66964068

IUPACethyl 2-[3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccccc3Cl)cnn12
InChIInChI=1S/C24H22ClN3O2/c1-3-30-23(29)24(2,15-17-9-5-4-6-10-17)21-13-14-26-22-19(16-27-28(21)22)18-11-7-8-12-20(18)25/h4-14,16H,3,15H2,1-2H3
InChIKeyLMLXWAXYSRKAEI-UHFFFAOYSA-N
MW419.91 g/mol
LogP5.11
Rot. Bonds6

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

ethyl 2-[3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate (PubChem CID 66964068) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is ethyl 2-[3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
PubChem CID66964068
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Nameethyl 2-[3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccccc3Cl)cnn12
InChIInChI=1S/C24H22ClN3O2/c1-3-30-23(29)24(2,15-17-9-5-4-6-10-17)21-13-14-26-22-19(16-27-28(21)22)18-11-7-8-12-20(18)25/h4-14,16H,3,15H2,1-2H3
InChIKeyLMLXWAXYSRKAEI-UHFFFAOYSA-N
XLogP5.11
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?
The IUPAC name of ethyl 2-[3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate (CID 66964068) is ethyl 2-[3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate is CCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccccc3Cl)cnn12.
What is the InChIKey of ethyl 2-[3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?
The InChIKey is LMLXWAXYSRKAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c1-3-30-23(29)24(2,15-17-9-5-4-6-10-17)21-13-14-26-22-19(16-27-28(21)22)18-11-7-8-12-20(18)25/h4-14,16H,3,15H2,1-2H3.
What are the key properties of ethyl 2-[3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?
ethyl 2-[3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate has a molecular weight of 419.91 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 66964068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).