methyl 4-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate

C24H24N4O4 — CID 177044933

IUPACmethyl 4-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnn3c(NCCOCCO)cc(-c4ccccc4)nc23)cc1
InChIInChI=1S/C24H24N4O4/c1-31-24(30)19-9-7-17(8-10-19)20-16-26-28-22(25-11-13-32-14-12-29)15-21(27-23(20)28)18-5-3-2-4-6-18/h2-10,15-16,25,29H,11-14H2,1H3
InChIKeyLCXJQOLFYHMMOA-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.27
Rot. Bonds9

About methyl 4-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate

methyl 4-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate (PubChem CID 177044933) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is methyl 4-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate
PubChem CID177044933
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Namemethyl 4-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnn3c(NCCOCCO)cc(-c4ccccc4)nc23)cc1
InChIInChI=1S/C24H24N4O4/c1-31-24(30)19-9-7-17(8-10-19)20-16-26-28-22(25-11-13-32-14-12-29)15-21(27-23(20)28)18-5-3-2-4-6-18/h2-10,15-16,25,29H,11-14H2,1H3
InChIKeyLCXJQOLFYHMMOA-UHFFFAOYSA-N
XLogP3.27
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[5-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]ethanol
CID 177044949
N-[2-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanesulfonamide
CID 177044986
2-[2-[(5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy]ethanol
CID 4870814
methyl 5-(4-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916264
N-[3-(4-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N',N'-dimethylethane-1,2-diamine
CID 4971357
methyl 4-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzoate
CID 21067308
3,5-diphenyl-N-[(1S)-1-phenylethyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 34956849
3-(4-chlorophenyl)-5-phenyl-N-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4893000
methyl 5-(3-nitrophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 29091282
methyl 4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate
CID 70213964
N-butan-2-yl-3-(4-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4894015
5-methyl-N-pentyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3746157

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate?
The IUPAC name of methyl 4-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate (CID 177044933) is methyl 4-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate?
The canonical SMILES for methyl 4-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate is COC(=O)c1ccc(-c2cnn3c(NCCOCCO)cc(-c4ccccc4)nc23)cc1.
What is the InChIKey of methyl 4-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate?
The InChIKey is LCXJQOLFYHMMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-31-24(30)19-9-7-17(8-10-19)20-16-26-28-22(25-11-13-32-14-12-29)15-21(27-23(20)28)18-5-3-2-4-6-18/h2-10,15-16,25,29H,11-14H2,1H3.
What are the key properties of methyl 4-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate?
methyl 4-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate has a molecular weight of 432.48 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate is sourced from PubChem (CID 177044933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).