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

C23H21ClN4O2 — CID 87217189

IUPACethyl 2-[3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(Cl)nc3)cnn12
InChIInChI=1S/C23H21ClN4O2/c1-3-30-22(29)23(2,13-16-7-5-4-6-8-16)19-11-12-25-21-18(15-27-28(19)21)17-9-10-20(24)26-14-17/h4-12,14-15H,3,13H2,1-2H3
InChIKeyYLLCNIUQXKBEEB-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.51
Rot. Bonds6

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

ethyl 2-[3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate (PubChem CID 87217189) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is ethyl 2-[3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
PubChem CID87217189
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Nameethyl 2-[3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(Cl)nc3)cnn12
InChIInChI=1S/C23H21ClN4O2/c1-3-30-22(29)23(2,13-16-7-5-4-6-8-16)19-11-12-25-21-18(15-27-28(19)21)17-9-10-20(24)26-14-17/h4-12,14-15H,3,13H2,1-2H3
InChIKeyYLLCNIUQXKBEEB-UHFFFAOYSA-N
XLogP4.51
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 2-[3-(6-chloro-3-pyridinyl)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 2-[3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?
The IUPAC name of ethyl 2-[3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate (CID 87217189) is ethyl 2-[3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate is CCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(Cl)nc3)cnn12.
What is the InChIKey of ethyl 2-[3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?
The InChIKey is YLLCNIUQXKBEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-3-30-22(29)23(2,13-16-7-5-4-6-8-16)19-11-12-25-21-18(15-27-28(19)21)17-9-10-20(24)26-14-17/h4-12,14-15H,3,13H2,1-2H3.
What are the key properties of ethyl 2-[3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?
ethyl 2-[3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate has a molecular weight of 420.90 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 87217189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).