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

C21H18BrN5O3 — CID 4615733

IUPACN-[(3-bromophenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
SMILESCOc1ccc(-c2cc3c(=O)n(CC(=O)NCc4cccc(Br)c4)ncn3n2)cc1
InChIInChI=1S/C21H18BrN5O3/c1-30-17-7-5-15(6-8-17)18-10-19-21(29)26(24-13-27(19)25-18)12-20(28)23-11-14-3-2-4-16(22)9-14/h2-10,13H,11-12H2,1H3,(H,23,28)
InChIKeyFYCYPDNKVISDIX-UHFFFAOYSA-N
MW468.31 g/mol
LogP2.65
Rot. Bonds6

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

N-[(3-bromophenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide (PubChem CID 4615733) has the molecular formula C21H18BrN5O3 and a molecular weight of 468.31 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
PubChem CID4615733
Molecular FormulaC21H18BrN5O3
Molecular Weight468.31 g/mol
Exact Mass467.06
IUPAC NameN-[(3-bromophenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
SMILESCOc1ccc(-c2cc3c(=O)n(CC(=O)NCc4cccc(Br)c4)ncn3n2)cc1
InChIInChI=1S/C21H18BrN5O3/c1-30-17-7-5-15(6-8-17)18-10-19-21(29)26(24-13-27(19)25-18)12-20(28)23-11-14-3-2-4-16(22)9-14/h2-10,13H,11-12H2,1H3,(H,23,28)
InChIKeyFYCYPDNKVISDIX-UHFFFAOYSA-N
XLogP2.65
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 42100144
N-[(4-chlorophenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 22513131
N-[(2-methoxyphenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 22513148
N-[2-(diethylamino)ethyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 20953571
2-(4-oxo-2-phenylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 20953505
N-[(3,4-dimethylphenyl)methyl]-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 46857576
N-[(3-bromophenyl)methyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 51369857
2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 20953559
N-[(2,3-dimethoxyphenyl)methyl]-2-(4-oxo-2-phenylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide
CID 20953502
N-benzyl-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-methylacetamide
CID 20953560
2-[2-(4-bromophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 53331074
N-cycloheptyl-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 22513133

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide (CID 4615733) is N-[(3-bromophenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide is COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4cccc(Br)c4)ncn3n2)cc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
The InChIKey is FYCYPDNKVISDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O3/c1-30-17-7-5-15(6-8-17)18-10-19-21(29)26(24-13-27(19)25-18)12-20(28)23-11-14-3-2-4-16(22)9-14/h2-10,13H,11-12H2,1H3,(H,23,28).
What are the key properties of N-[(3-bromophenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
N-[(3-bromophenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide has a molecular weight of 468.31 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide is sourced from PubChem (CID 4615733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).