5-[[(4-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C26H30N4O3 — CID 46382059

IUPAC5-[[(4-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCOc1ccc(CN(CCOC)Cc2cc(=O)n3[nH]c(-c4cccc(C)c4)cc3n2)cc1
InChIInChI=1S/C26H30N4O3/c1-4-33-23-10-8-20(9-11-23)17-29(12-13-32-3)18-22-15-26(31)30-25(27-22)16-24(28-30)21-7-5-6-19(2)14-21/h5-11,14-16,28H,4,12-13,17-18H2,1-3H3
InChIKeyCCOGRKNTNMGFOC-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.05
Rot. Bonds10

About 5-[[(4-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[[(4-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 46382059) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 5-[[(4-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[(4-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID46382059
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name5-[[(4-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCOc1ccc(CN(CCOC)Cc2cc(=O)n3[nH]c(-c4cccc(C)c4)cc3n2)cc1
InChIInChI=1S/C26H30N4O3/c1-4-33-23-10-8-20(9-11-23)17-29(12-13-32-3)18-22-15-26(31)30-25(27-22)16-24(28-30)21-7-5-6-19(2)14-21/h5-11,14-16,28H,4,12-13,17-18H2,1-3H3
InChIKeyCCOGRKNTNMGFOC-UHFFFAOYSA-N
XLogP4.05
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[(4-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 46382059) is 5-[[(4-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[(4-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[(4-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is CCOc1ccc(CN(CCOC)Cc2cc(=O)n3[nH]c(-c4cccc(C)c4)cc3n2)cc1.
What is the InChIKey of 5-[[(4-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CCOGRKNTNMGFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-4-33-23-10-8-20(9-11-23)17-29(12-13-32-3)18-22-15-26(31)30-25(27-22)16-24(28-30)21-7-5-6-19(2)14-21/h5-11,14-16,28H,4,12-13,17-18H2,1-3H3.
What are the key properties of 5-[[(4-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[[(4-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 446.55 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 46382059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).