2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-phenylpropyl)acetamide

C23H23N5O3 — CID 20953567

IUPAC2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-phenylpropyl)acetamide
SMILESCOc1ccc(-c2cc3c(=O)n(CC(=O)NCCCc4ccccc4)ncn3n2)cc1
InChIInChI=1S/C23H23N5O3/c1-31-19-11-9-18(10-12-19)20-14-21-23(30)27(25-16-28(21)26-20)15-22(29)24-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,14,16H,5,8,13,15H2,1H3,(H,24,29)
InChIKeyNNAVNMYITQVFGT-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.32
Rot. Bonds8

About 2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-phenylpropyl)acetamide

2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 20953567) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-phenylpropyl)acetamide
PubChem CID20953567
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-phenylpropyl)acetamide
SMILESCOc1ccc(-c2cc3c(=O)n(CC(=O)NCCCc4ccccc4)ncn3n2)cc1
InChIInChI=1S/C23H23N5O3/c1-31-19-11-9-18(10-12-19)20-14-21-23(30)27(25-16-28(21)26-20)15-22(29)24-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,14,16H,5,8,13,15H2,1H3,(H,24,29)
InChIKeyNNAVNMYITQVFGT-UHFFFAOYSA-N
XLogP2.32
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-phenylpropyl)acetamide (CID 20953567) is 2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-phenylpropyl)acetamide is COc1ccc(-c2cc3c(=O)n(CC(=O)NCCCc4ccccc4)ncn3n2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-phenylpropyl)acetamide?
The InChIKey is NNAVNMYITQVFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-31-19-11-9-18(10-12-19)20-14-21-23(30)27(25-16-28(21)26-20)15-22(29)24-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,14,16H,5,8,13,15H2,1H3,(H,24,29).
What are the key properties of 2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-phenylpropyl)acetamide?
2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 417.47 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 20953567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).