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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Related Compounds

5-Tert-butyl-11-[(2-ethoxyphenyl)methyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 57504040
3-(4-methoxyphenyl)-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 867736
2-(Phenoxymethyl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-ol
CID 17583597
Cambridge id 5666936
CID 4594952
3,5-bis(4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 7339684
7-(2-ethoxyacetyl)-2-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052570
5-(4-Methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-ol
CID 830266
11-[2-(3,4-Difluorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53184053
6-[2-(3,4-difluorophenoxy)acetyl]-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 87052469
2-(4-methoxyphenyl)-7-(3-methylbutanoyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052569
2-(4-methoxyphenyl)-6-[2-(2-methylphenoxy)acetyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183945
2-(4-methoxyphenyl)-7-(3-phenylpropanoyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184132

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).