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

C25H24ClN3O2 — CID 66964599

IUPACethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(3-methylphenyl)propanoate
SMILESCCOC(=O)C(C)(Cc1cccc(C)c1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C25H24ClN3O2/c1-4-31-24(30)25(3,15-18-7-5-6-17(2)14-18)22-12-13-27-23-21(16-28-29(22)23)19-8-10-20(26)11-9-19/h5-14,16H,4,15H2,1-3H3
InChIKeyFIERNNYTPMWRMS-UHFFFAOYSA-N
MW433.94 g/mol
LogP5.42
Rot. Bonds6

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

ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(3-methylphenyl)propanoate (PubChem CID 66964599) has the molecular formula C25H24ClN3O2 and a molecular weight of 433.94 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(3-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(3-methylphenyl)propanoate
PubChem CID66964599
Molecular FormulaC25H24ClN3O2
Molecular Weight433.94 g/mol
Exact Mass433.16
IUPAC Nameethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(3-methylphenyl)propanoate
SMILESCCOC(=O)C(C)(Cc1cccc(C)c1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C25H24ClN3O2/c1-4-31-24(30)25(3,15-18-7-5-6-17(2)14-18)22-12-13-27-23-21(16-28-29(22)23)19-8-10-20(26)11-9-19/h5-14,16H,4,15H2,1-3H3
InChIKeyFIERNNYTPMWRMS-UHFFFAOYSA-N
XLogP5.42
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(3-methylphenyl)propanoate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(3-methylphenyl)propanoate (CID 66964599) is ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(3-methylphenyl)propanoate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(3-methylphenyl)propanoate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(3-methylphenyl)propanoate is CCOC(=O)C(C)(Cc1cccc(C)c1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(3-methylphenyl)propanoate?
The InChIKey is FIERNNYTPMWRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2/c1-4-31-24(30)25(3,15-18-7-5-6-17(2)14-18)22-12-13-27-23-21(16-28-29(22)23)19-8-10-20(26)11-9-19/h5-14,16H,4,15H2,1-3H3.
What are the key properties of ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(3-methylphenyl)propanoate?
ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(3-methylphenyl)propanoate has a molecular weight of 433.94 g/mol, XLogP of 5.42, 6 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-methyl-3-(3-methylphenyl)propanoate is sourced from PubChem (CID 66964599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).