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

C23H21FN4O2 — CID 70796958

IUPACethyl 2-[3-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(F)nc3)cnn12
InChIInChI=1S/C23H21FN4O2/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
InChIKeyAPIOPXNXJIYHIQ-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.99
Rot. Bonds6

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

ethyl 2-[3-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate (PubChem CID 70796958) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is ethyl 2-[3-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
PubChem CID70796958
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Nameethyl 2-[3-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(F)nc3)cnn12
InChIInChI=1S/C23H21FN4O2/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
InChIKeyAPIOPXNXJIYHIQ-UHFFFAOYSA-N
XLogP3.99
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Piperidinyl triazole derivative 3
CID 54597250
Piperidinyl triazole derivative 2
CID 68212658
ethyl (2R)-2-methyl-2-[6-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate
CID 49855246
N-(2-methoxyethyl)-N,2-dimethyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide
CID 66964555
ethyl (3R)-3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
CID 118720405
Ethyl 2-(2-amino[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-phenylpropanoate
CID 5182613
Ethyl 1-{[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-3-piperidinecarboxylate
CID 2980779
Ethyl 3-(2-chloro-6-fluorophenyl)-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 4400062
Ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
CID 66963512
ethyl (2R)-2-methyl-3-phenyl-2-[8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]propanoate
CID 66963587
Ethyl 3-phenyl-2-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)propanoate
CID 66963820
Tert-butyl 4-[7-(1-ethoxy-2-methyl-1-oxo-3-phenylpropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carboxylate
CID 66963944

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?
The IUPAC name of ethyl 2-[3-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate (CID 70796958) is ethyl 2-[3-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[3-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[3-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate is CCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(F)nc3)cnn12.
What is the InChIKey of ethyl 2-[3-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?
The InChIKey is APIOPXNXJIYHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/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-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?
ethyl 2-[3-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate has a molecular weight of 404.45 g/mol, XLogP of 3.99, 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-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 70796958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).