N-(3-chlorophenyl)-2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide

C21H18ClN5O3 — CID 20953708

IUPACN-(3-chlorophenyl)-2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
SMILESCOc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cccc(Cl)c4)nc(C)n3n2)cc1
InChIInChI=1S/C21H18ClN5O3/c1-13-24-26(12-20(28)23-16-5-3-4-15(22)10-16)21(29)19-11-18(25-27(13)19)14-6-8-17(30-2)9-7-14/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeySZKCTEDOGJKKDR-UHFFFAOYSA-N
MW423.86 g/mol
LogP3.17
Rot. Bonds5

About N-(3-chlorophenyl)-2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide

N-(3-chlorophenyl)-2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide (PubChem CID 20953708) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
PubChem CID20953708
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC NameN-(3-chlorophenyl)-2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
SMILESCOc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cccc(Cl)c4)nc(C)n3n2)cc1
InChIInChI=1S/C21H18ClN5O3/c1-13-24-26(12-20(28)23-16-5-3-4-15(22)10-16)21(29)19-11-18(25-27(13)19)14-6-8-17(30-2)9-7-14/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeySZKCTEDOGJKKDR-UHFFFAOYSA-N
XLogP3.17
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide (CID 20953708) is N-(3-chlorophenyl)-2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide is COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cccc(Cl)c4)nc(C)n3n2)cc1.
What is the InChIKey of N-(3-chlorophenyl)-2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
The InChIKey is SZKCTEDOGJKKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c1-13-24-26(12-20(28)23-16-5-3-4-15(22)10-16)21(29)19-11-18(25-27(13)19)14-6-8-17(30-2)9-7-14/h3-11H,12H2,1-2H3,(H,23,28).
What are the key properties of N-(3-chlorophenyl)-2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
N-(3-chlorophenyl)-2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide has a molecular weight of 423.86 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide is sourced from PubChem (CID 20953708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).