N-[(3-chloro-4-fluorophenyl)methyl]-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide

C22H19ClFN5O3 — CID 46857585

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
SMILESCCOc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccc(F)c(Cl)c4)ncn3n2)cc1
InChIInChI=1S/C22H19ClFN5O3/c1-2-32-16-6-4-15(5-7-16)19-10-20-22(31)28(26-13-29(20)27-19)12-21(30)25-11-14-3-8-18(24)17(23)9-14/h3-10,13H,2,11-12H2,1H3,(H,25,30)
InChIKeyQXFJTQPEQDJWBR-UHFFFAOYSA-N
MW455.88 g/mol
LogP3.07
Rot. Bonds7

About N-[(3-chloro-4-fluorophenyl)methyl]-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide

N-[(3-chloro-4-fluorophenyl)methyl]-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide (PubChem CID 46857585) has the molecular formula C22H19ClFN5O3 and a molecular weight of 455.88 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
PubChem CID46857585
Molecular FormulaC22H19ClFN5O3
Molecular Weight455.88 g/mol
Exact Mass455.12
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
SMILESCCOc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccc(F)c(Cl)c4)ncn3n2)cc1
InChIInChI=1S/C22H19ClFN5O3/c1-2-32-16-6-4-15(5-7-16)19-10-20-22(31)28(26-13-29(20)27-19)12-21(30)25-11-14-3-8-18(24)17(23)9-14/h3-10,13H,2,11-12H2,1H3,(H,25,30)
InChIKeyQXFJTQPEQDJWBR-UHFFFAOYSA-N
XLogP3.07
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-dimethylphenyl)methyl]-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 46857576
N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 29281740
N-[(4-chlorophenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 22513131
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-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 29279329
2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(4-ethylphenyl)acetamide
CID 29281514
N-(5-chloro-2-methoxyphenyl)-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 29281643
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-bromophenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 4615733
2-[2-(4-ethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 20953511
2-[2-(4-ethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(2-methoxyethyl)acetamide
CID 50926067
N-(3,5-dichlorophenyl)-2-[2-(4-ethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 50926136

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide (CID 46857585) is N-[(3-chloro-4-fluorophenyl)methyl]-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide is CCOc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccc(F)c(Cl)c4)ncn3n2)cc1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
The InChIKey is QXFJTQPEQDJWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O3/c1-2-32-16-6-4-15(5-7-16)19-10-20-22(31)28(26-13-29(20)27-19)12-21(30)25-11-14-3-8-18(24)17(23)9-14/h3-10,13H,2,11-12H2,1H3,(H,25,30).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
N-[(3-chloro-4-fluorophenyl)methyl]-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide has a molecular weight of 455.88 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide is sourced from PubChem (CID 46857585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).