ethyl (2R)-2-[6-chloro-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate

C25H21ClF3N3O2 — CID 66964040

IUPACethyl (2R)-2-[6-chloro-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)[C@](C)(Cc1ccccc1)c1c(Cl)cnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C25H21ClF3N3O2/c1-3-34-23(33)24(2,13-16-7-5-4-6-8-16)21-20(26)15-30-22-19(14-31-32(21)22)17-9-11-18(12-10-17)25(27,28)29/h4-12,14-15H,3,13H2,1-2H3/t24-/m1/s1
InChIKeyWLBFJSWAVVNSGS-XMMPIXPASA-N
MW487.91 g/mol
LogP6.13
Rot. Bonds6

About ethyl (2R)-2-[6-chloro-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate

ethyl (2R)-2-[6-chloro-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate (PubChem CID 66964040) has the molecular formula C25H21ClF3N3O2 and a molecular weight of 487.91 g/mol. Its IUPAC name is ethyl (2R)-2-[6-chloro-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[6-chloro-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
PubChem CID66964040
Molecular FormulaC25H21ClF3N3O2
Molecular Weight487.91 g/mol
Exact Mass487.13
IUPAC Nameethyl (2R)-2-[6-chloro-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)[C@](C)(Cc1ccccc1)c1c(Cl)cnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C25H21ClF3N3O2/c1-3-34-23(33)24(2,13-16-7-5-4-6-8-16)21-20(26)15-30-22-19(14-31-32(21)22)17-9-11-18(12-10-17)25(27,28)29/h4-12,14-15H,3,13H2,1-2H3/t24-/m1/s1
InChIKeyWLBFJSWAVVNSGS-XMMPIXPASA-N
XLogP6.13
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.91
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2R)-2-[6-chloro-3-[4-(trifluoromethyl)phenyl]pyrazolo[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 (2R)-2-[6-chloro-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?
The IUPAC name of ethyl (2R)-2-[6-chloro-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate (CID 66964040) is ethyl (2R)-2-[6-chloro-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[6-chloro-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?
The canonical SMILES for ethyl (2R)-2-[6-chloro-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate is CCOC(=O)[C@](C)(Cc1ccccc1)c1c(Cl)cnc2c(-c3ccc(C(F)(F)F)cc3)cnn12.
What is the InChIKey of ethyl (2R)-2-[6-chloro-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?
The InChIKey is WLBFJSWAVVNSGS-XMMPIXPASA-N. The full InChI is InChI=1S/C25H21ClF3N3O2/c1-3-34-23(33)24(2,13-16-7-5-4-6-8-16)21-20(26)15-30-22-19(14-31-32(21)22)17-9-11-18(12-10-17)25(27,28)29/h4-12,14-15H,3,13H2,1-2H3/t24-/m1/s1.
What are the key properties of ethyl (2R)-2-[6-chloro-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?
ethyl (2R)-2-[6-chloro-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate has a molecular weight of 487.91 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[6-chloro-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 66964040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).