ethyl 2-[3-(4-chlorophenyl)-6-fluoropyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate

C24H21ClFN3O2 — CID 66964446

IUPACethyl 2-[3-(4-chlorophenyl)-6-fluoropyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)c1c(F)cnc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C24H21ClFN3O2/c1-3-31-23(30)24(2,13-16-7-5-4-6-8-16)21-20(26)15-27-22-19(14-28-29(21)22)17-9-11-18(25)12-10-17/h4-12,14-15H,3,13H2,1-2H3
InChIKeyKKMMLEJPWXHEDL-UHFFFAOYSA-N
MW437.90 g/mol
LogP5.25
Rot. Bonds6

About ethyl 2-[3-(4-chlorophenyl)-6-fluoropyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate

ethyl 2-[3-(4-chlorophenyl)-6-fluoropyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate (PubChem CID 66964446) has the molecular formula C24H21ClFN3O2 and a molecular weight of 437.90 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)-6-fluoropyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)-6-fluoropyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
PubChem CID66964446
Molecular FormulaC24H21ClFN3O2
Molecular Weight437.90 g/mol
Exact Mass437.13
IUPAC Nameethyl 2-[3-(4-chlorophenyl)-6-fluoropyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)c1c(F)cnc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C24H21ClFN3O2/c1-3-31-23(30)24(2,13-16-7-5-4-6-8-16)21-20(26)15-27-22-19(14-28-29(21)22)17-9-11-18(25)12-10-17/h4-12,14-15H,3,13H2,1-2H3
InChIKeyKKMMLEJPWXHEDL-UHFFFAOYSA-N
XLogP5.25
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.90
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[3-(4-chlorophenyl)-6-fluoropyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chlorophenyl)-6-fluoropyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)-6-fluoropyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate (CID 66964446) is ethyl 2-[3-(4-chlorophenyl)-6-fluoropyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)-6-fluoropyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)-6-fluoropyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate is CCOC(=O)C(C)(Cc1ccccc1)c1c(F)cnc2c(-c3ccc(Cl)cc3)cnn12.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)-6-fluoropyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?
The InChIKey is KKMMLEJPWXHEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O2/c1-3-31-23(30)24(2,13-16-7-5-4-6-8-16)21-20(26)15-27-22-19(14-28-29(21)22)17-9-11-18(25)12-10-17/h4-12,14-15H,3,13H2,1-2H3.
What are the key properties of ethyl 2-[3-(4-chlorophenyl)-6-fluoropyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?
ethyl 2-[3-(4-chlorophenyl)-6-fluoropyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate has a molecular weight of 437.90 g/mol, XLogP of 5.25, 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)-6-fluoropyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 66964446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).