N-(3-chloro-4-methoxyphenyl)-3-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide

C23H22ClN5O3 — CID 20949087

IUPACN-(3-chloro-4-methoxyphenyl)-3-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide
SMILESCOc1ccc(NC(=O)CCc2nnc3c(=O)n(-c4cc(C)cc(C)c4)ccn23)cc1Cl
InChIInChI=1S/C23H22ClN5O3/c1-14-10-15(2)12-17(11-14)28-8-9-29-20(26-27-22(29)23(28)31)6-7-21(30)25-16-4-5-19(32-3)18(24)13-16/h4-5,8-13H,6-7H2,1-3H3,(H,25,30)
InChIKeyWSPMDQYKLGIYPV-UHFFFAOYSA-N
MW451.91 g/mol
LogP3.73
Rot. Bonds6

About N-(3-chloro-4-methoxyphenyl)-3-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide

N-(3-chloro-4-methoxyphenyl)-3-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide (PubChem CID 20949087) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-3-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-3-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide
PubChem CID20949087
Molecular FormulaC23H22ClN5O3
Molecular Weight451.91 g/mol
Exact Mass451.14
IUPAC NameN-(3-chloro-4-methoxyphenyl)-3-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide
SMILESCOc1ccc(NC(=O)CCc2nnc3c(=O)n(-c4cc(C)cc(C)c4)ccn23)cc1Cl
InChIInChI=1S/C23H22ClN5O3/c1-14-10-15(2)12-17(11-14)28-8-9-29-20(26-27-22(29)23(28)31)6-7-21(30)25-16-4-5-19(32-3)18(24)13-16/h4-5,8-13H,6-7H2,1-3H3,(H,25,30)
InChIKeyWSPMDQYKLGIYPV-UHFFFAOYSA-N
XLogP3.73
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-4-[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide
CID 50795805
3-[7-(3,4-dimethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-phenylpropanamide
CID 46341308
4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 50795999
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
CID 4945268
7-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 46341287
N-[(4-methoxyphenyl)methyl]-3-[7-(4-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide
CID 20949152
N-(3-chloro-4-methoxyphenyl)butanamide
CID 875969
N-(3-chloro-4-methoxyphenyl)-2-(3,4-dimethoxyanilino)acetamide
CID 109008835
N-(3-chloro-4-methoxyphenyl)-3-(3,7-dimethyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)propanamide
CID 20961135
N-(3,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 8759873
N-(3-chloro-4-methoxyphenyl)-2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
CID 22424831
N-(3-chloro-4-methoxyphenyl)-3-pyridin-2-ylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide (CID 20949087) is N-(3-chloro-4-methoxyphenyl)-3-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-3-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-3-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide is COc1ccc(NC(=O)CCc2nnc3c(=O)n(-c4cc(C)cc(C)c4)ccn23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-3-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide?
The InChIKey is WSPMDQYKLGIYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c1-14-10-15(2)12-17(11-14)28-8-9-29-20(26-27-22(29)23(28)31)6-7-21(30)25-16-4-5-19(32-3)18(24)13-16/h4-5,8-13H,6-7H2,1-3H3,(H,25,30).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-3-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide?
N-(3-chloro-4-methoxyphenyl)-3-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide has a molecular weight of 451.91 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-3-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide is sourced from PubChem (CID 20949087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).