3-(4-ethoxyphenyl)-5-[[1-(3-methylbutyl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine

C21H25N7O — CID 161476016

IUPAC3-(4-ethoxyphenyl)-5-[[1-(3-methylbutyl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine
SMILESCCOc1ccc(-n2nnc3cnc(Cc4cnn(CCC(C)C)c4)nc32)cc1
InChIInChI=1S/C21H25N7O/c1-4-29-18-7-5-17(6-8-18)28-21-19(25-26-28)13-22-20(24-21)11-16-12-23-27(14-16)10-9-15(2)3/h5-8,12-15H,4,9-11H2,1-3H3
InChIKeyWDSMMLUPQHCAGZ-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.44
Rot. Bonds8

About 3-(4-ethoxyphenyl)-5-[[1-(3-methylbutyl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine

3-(4-ethoxyphenyl)-5-[[1-(3-methylbutyl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine (PubChem CID 161476016) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-5-[[1-(3-methylbutyl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-5-[[1-(3-methylbutyl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine
PubChem CID161476016
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name3-(4-ethoxyphenyl)-5-[[1-(3-methylbutyl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine
SMILESCCOc1ccc(-n2nnc3cnc(Cc4cnn(CCC(C)C)c4)nc32)cc1
InChIInChI=1S/C21H25N7O/c1-4-29-18-7-5-17(6-8-18)28-21-19(25-26-28)13-22-20(24-21)11-16-12-23-27(14-16)10-9-15(2)3/h5-8,12-15H,4,9-11H2,1-3H3
InChIKeyWDSMMLUPQHCAGZ-UHFFFAOYSA-N
XLogP3.44
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(4-ethoxyphenyl)-5-[[1-(3-methylbutyl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine with MolForge

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Related Compounds

1-Methyl-3-(4-methylpyridin-3-yl)-6-(pyridin-2-ylmethoxy)pyrazolo[3,4-b]pyrazine
CID 72165213
Unii-XX8E5WP7FS
CID 118009787
4-[6-[4-(1-Methylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 50997747
Methyl substituted pyrazole, 27
CID 23648674
1-Methyl-2-[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxymethyl]-1H-benzoimidazole
CID 23648644
Methyl substituted pyrazole, 28
CID 23648676
N~7~-(4-Ethoxyphenyl)-6-Methyl-N~5~-[(3s)-Piperidin-3-Yl]pyrazolo[1,5-A]pyrimidine-5,7-Diamine
CID 49867482
3-(4-methoxyphenyl)-~{N}-[(3~{R})-1-pyridin-4-ylpyrrolidin-3-yl]-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
CID 86278982
trans-N-[3-(4-methoxy-phenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]-cyclohexane-1,4-diamine
CID 90389602
US10399985, Example 36
CID 118288233
US10399985, Example 45
CID 122693993
7-{[3-(1-methyl-1H-pyrazol-3-yl)phenyl]methoxy}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 126648929

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-5-[[1-(3-methylbutyl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-(4-ethoxyphenyl)-5-[[1-(3-methylbutyl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine (CID 161476016) is 3-(4-ethoxyphenyl)-5-[[1-(3-methylbutyl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-(4-ethoxyphenyl)-5-[[1-(3-methylbutyl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-(4-ethoxyphenyl)-5-[[1-(3-methylbutyl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine is CCOc1ccc(-n2nnc3cnc(Cc4cnn(CCC(C)C)c4)nc32)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-5-[[1-(3-methylbutyl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine?
The InChIKey is WDSMMLUPQHCAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O/c1-4-29-18-7-5-17(6-8-18)28-21-19(25-26-28)13-22-20(24-21)11-16-12-23-27(14-16)10-9-15(2)3/h5-8,12-15H,4,9-11H2,1-3H3.
What are the key properties of 3-(4-ethoxyphenyl)-5-[[1-(3-methylbutyl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine?
3-(4-ethoxyphenyl)-5-[[1-(3-methylbutyl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine has a molecular weight of 391.48 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-5-[[1-(3-methylbutyl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 161476016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).