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

C24H24N4O4 — CID 177044967

IUPACmethyl 3-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cnn3c(NCCOCCO)cc(-c4ccccc4)nc23)c1
InChIInChI=1S/C24H24N4O4/c1-31-24(30)19-9-5-8-18(14-19)20-16-26-28-22(25-10-12-32-13-11-29)15-21(27-23(20)28)17-6-3-2-4-7-17/h2-9,14-16,25,29H,10-13H2,1H3
InChIKeyQXNGEGHPZLMBEQ-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.27
Rot. Bonds9

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

methyl 3-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate (PubChem CID 177044967) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is methyl 3-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate
PubChem CID177044967
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Namemethyl 3-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cnn3c(NCCOCCO)cc(-c4ccccc4)nc23)c1
InChIInChI=1S/C24H24N4O4/c1-31-24(30)19-9-5-8-18(14-19)20-16-26-28-22(25-10-12-32-13-11-29)15-21(27-23(20)28)17-6-3-2-4-7-17/h2-9,14-16,25,29H,10-13H2,1H3
InChIKeyQXNGEGHPZLMBEQ-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate?
The IUPAC name of methyl 3-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate (CID 177044967) is methyl 3-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate.
What is the SMILES notation for methyl 3-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate?
The canonical SMILES for methyl 3-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate is COC(=O)c1cccc(-c2cnn3c(NCCOCCO)cc(-c4ccccc4)nc23)c1.
What is the InChIKey of methyl 3-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate?
The InChIKey is QXNGEGHPZLMBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-31-24(30)19-9-5-8-18(14-19)20-16-26-28-22(25-10-12-32-13-11-29)15-21(27-23(20)28)17-6-3-2-4-7-17/h2-9,14-16,25,29H,10-13H2,1H3.
What are the key properties of methyl 3-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate?
methyl 3-[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 3-[7-[2-(2-hydroxyethoxy)ethylamino]-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]benzoate is sourced from PubChem (CID 177044967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).