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

C22H19ClFN5O3 — CID 50795805

IUPACN-(3-chloro-4-methoxyphenyl)-4-[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide
SMILESCOc1ccc(NC(=O)CCCc2nnc3c(=O)n(-c4ccc(F)cc4)ccn23)cc1Cl
InChIInChI=1S/C22H19ClFN5O3/c1-32-18-10-7-15(13-17(18)23)25-20(30)4-2-3-19-26-27-21-22(31)28(11-12-29(19)21)16-8-5-14(24)6-9-16/h5-13H,2-4H2,1H3,(H,25,30)
InChIKeyFLIUOGPRUQZWLL-UHFFFAOYSA-N
MW455.88 g/mol
LogP3.64
Rot. Bonds7

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

N-(3-chloro-4-methoxyphenyl)-4-[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide (PubChem CID 50795805) has the molecular formula C22H19ClFN5O3 and a molecular weight of 455.88 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-4-[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-4-[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide
PubChem CID50795805
Molecular FormulaC22H19ClFN5O3
Molecular Weight455.88 g/mol
Exact Mass455.12
IUPAC NameN-(3-chloro-4-methoxyphenyl)-4-[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide
SMILESCOc1ccc(NC(=O)CCCc2nnc3c(=O)n(-c4ccc(F)cc4)ccn23)cc1Cl
InChIInChI=1S/C22H19ClFN5O3/c1-32-18-10-7-15(13-17(18)23)25-20(30)4-2-3-19-26-27-21-22(31)28(11-12-29(19)21)16-8-5-14(24)6-9-16/h5-13H,2-4H2,1H3,(H,25,30)
InChIKeyFLIUOGPRUQZWLL-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
3-[7-(3,4-dimethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-phenylpropanamide
CID 46341308
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
CID 4945268
N-(3-chloro-4-methoxyphenyl)-2-(4-fluoroanilino)acetamide
CID 26416543
3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 113121161
N-(3-chloro-4-methoxyphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 3703732
N-(3-chloro-4-methoxyphenyl)-4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)butanamide
CID 46272842
N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 972558
N-[(4-methoxyphenyl)methyl]-3-[7-(4-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide
CID 20949152
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-(3-chloro-4-methoxyphenyl)butanamide
CID 875969
N-(3-chloro-4-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
CID 87019465

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide (CID 50795805) is N-(3-chloro-4-methoxyphenyl)-4-[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-4-[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-4-[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide is COc1ccc(NC(=O)CCCc2nnc3c(=O)n(-c4ccc(F)cc4)ccn23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-4-[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide?
The InChIKey is FLIUOGPRUQZWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O3/c1-32-18-10-7-15(13-17(18)23)25-20(30)4-2-3-19-26-27-21-22(31)28(11-12-29(19)21)16-8-5-14(24)6-9-16/h5-13H,2-4H2,1H3,(H,25,30).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-4-[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide?
N-(3-chloro-4-methoxyphenyl)-4-[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide has a molecular weight of 455.88 g/mol, XLogP of 3.64, 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-methoxyphenyl)-4-[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide is sourced from PubChem (CID 50795805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).