2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetate

C22H22ClN5O3 — CID 86989788

IUPAC2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCc1ccc(-n2nc(C)c(CC(=O)OCCn3nc4ccccn4c3=O)c2C)cc1Cl
InChIInChI=1S/C22H22ClN5O3/c1-14-7-8-17(12-19(14)23)28-16(3)18(15(2)24-28)13-21(29)31-11-10-27-22(30)26-9-5-4-6-20(26)25-27/h4-9,12H,10-11,13H2,1-3H3
InChIKeyNWCQXPUOGFUGIT-UHFFFAOYSA-N
MW439.90 g/mol
LogP3.05
Rot. Bonds6

About 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetate

2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetate (PubChem CID 86989788) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetate.

Molecular Properties

Compound Name2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetate
PubChem CID86989788
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Name2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCc1ccc(-n2nc(C)c(CC(=O)OCCn3nc4ccccn4c3=O)c2C)cc1Cl
InChIInChI=1S/C22H22ClN5O3/c1-14-7-8-17(12-19(14)23)28-16(3)18(15(2)24-28)13-21(29)31-11-10-27-22(30)26-9-5-4-6-20(26)25-27/h4-9,12H,10-11,13H2,1-3H3
InChIKeyNWCQXPUOGFUGIT-UHFFFAOYSA-N
XLogP3.05
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)acetamide
CID 55760915
methyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381106
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 39277335
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 55756505
4-[[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylbenzamide
CID 56518026
1-(4-fluorophenyl)-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide
CID 55864296
2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 79220516
ethyl 2-[methyl-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]amino]acetate
CID 62012002
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 39033208
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 54918458
2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 56550904
1-(3-anilinopyrrolidin-1-yl)-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 56502803

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetate?
The IUPAC name of 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetate (CID 86989788) is 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetate.
What is the SMILES notation for 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetate?
The canonical SMILES for 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetate is Cc1ccc(-n2nc(C)c(CC(=O)OCCn3nc4ccccn4c3=O)c2C)cc1Cl.
What is the InChIKey of 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetate?
The InChIKey is NWCQXPUOGFUGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-14-7-8-17(12-19(14)23)28-16(3)18(15(2)24-28)13-21(29)31-11-10-27-22(30)26-9-5-4-6-20(26)25-27/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetate?
2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetate has a molecular weight of 439.90 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetate is sourced from PubChem (CID 86989788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).