methyl 4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate

C21H17FN4O2 — CID 126469638

IUPACmethyl 4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnn3c(NCc4ccc(F)cc4)ccnc23)cc1
InChIInChI=1S/C21H17FN4O2/c1-28-21(27)16-6-4-15(5-7-16)18-13-25-26-19(10-11-23-20(18)26)24-12-14-2-8-17(22)9-3-14/h2-11,13,24H,12H2,1H3
InChIKeyJEWPTPCUOYSAQY-UHFFFAOYSA-N
MW376.39 g/mol
LogP3.93
Rot. Bonds5

About methyl 4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate

methyl 4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate (PubChem CID 126469638) has the molecular formula C21H17FN4O2 and a molecular weight of 376.39 g/mol. Its IUPAC name is methyl 4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate
PubChem CID126469638
Molecular FormulaC21H17FN4O2
Molecular Weight376.39 g/mol
Exact Mass376.13
IUPAC Namemethyl 4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnn3c(NCc4ccc(F)cc4)ccnc23)cc1
InChIInChI=1S/C21H17FN4O2/c1-28-21(27)16-6-4-15(5-7-16)18-13-25-26-19(10-11-23-20(18)26)24-12-14-2-8-17(22)9-3-14/h2-11,13,24H,12H2,1H3
InChIKeyJEWPTPCUOYSAQY-UHFFFAOYSA-N
XLogP3.93
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate with MolForge

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Related Compounds

O3-(2-fluorobenzoyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbohydroximamide
CID 9584170
ethyl 4-[(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate
CID 660250
Ethyl 2-(4-methylphenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 9551527
(4-(4-(7-Aminopyrazolo(1,5-a)pyrimidin-6-yl)phenyl)cyclohexyl)acetic acid
CID 56933229
US11583532, Example 7.2
CID 155792423
WO2022086828, Example 2
CID 163265561
WO2022086828, Example 227
CID 163265674
WO2022086828, Example 3
CID 166596102
WO2022086828, Example 201
CID 166596222
WO2022086828, Example 200
CID 166596362
WO2022086828, Example 55
CID 166596576
Methyl 4-[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate
CID 4429285

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate?
The IUPAC name of methyl 4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate (CID 126469638) is methyl 4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate?
The canonical SMILES for methyl 4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate is COC(=O)c1ccc(-c2cnn3c(NCc4ccc(F)cc4)ccnc23)cc1.
What is the InChIKey of methyl 4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate?
The InChIKey is JEWPTPCUOYSAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2/c1-28-21(27)16-6-4-15(5-7-16)18-13-25-26-19(10-11-23-20(18)26)24-12-14-2-8-17(22)9-3-14/h2-11,13,24H,12H2,1H3.
What are the key properties of methyl 4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate?
methyl 4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate has a molecular weight of 376.39 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate is sourced from PubChem (CID 126469638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).